Gaussian 09 GINC-KIMIK2028 CBGUSER 000182213 EM64L-G09RevD.01 26-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 386.3003999999997 0 1 AuxInfo=1/0/N:27,28,25,24,23,21,22,20,19,17,16,15,14,12,13,9,8,10,7,11,26,18,29,30,31,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,31.1/rA:46O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s10;s8;s9;s2s3s11;s14s16;s15s17;s12;s13;s14;s15;s23s24;s2;s21;s22s27;s3s4s26;s1s5s26;s4s5s6;s16;s17;s19;s20;s21;s22;s23;s24;s2;s25;s27;s28;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1030.inp" -scrdir="/scratch/" chk=000182213.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 000182213 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 30 18 26 40 18 29 29 31 44 30 31 31 45 46 8 9 10 11 16 12 17 14 15 13 18 13 21 22 19 23 20 24 19 32 20 33 34 35 27 36 28 37 25 38 25 39 41 29 30 28 42 43 1.2079 1.4015 1.3972 1.0074 1.3725 1.3915 1.4016 1.4269 1.0174 1.4299 1.3253 1.4132 1.0222 1.0123 1.4444 1.4048 1.4447 1.386 1.4606 1.4417 1.445 1.429 1.418 1.4375 1.4678 1.419 1.4305 1.4318 1.4577 1.3938 1.4437 1.4151 1.3497 1.0925 1.36 1.0926 1.0913 1.0905 1.3728 1.0921 1.3728 1.0909 1.4071 1.0895 1.3862 1.0893 1.0899 1.4183 1.4723 1.4228 1.089 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 26 18 29 29 31 30 31 31 45 8 8 9 7 7 11 7 7 12 7 7 14 8 8 13 9 9 13 11 11 12 10 10 19 10 10 20 8 8 19 9 9 20 2 2 3 14 14 16 15 15 17 12 12 27 13 13 28 14 14 25 15 15 25 23 23 24 2 2 29 21 21 28 22 22 27 3 3 4 1 1 5 4 4 5 2 2 2 3 4 4 4 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 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 26 40 40 29 31 44 44 31 45 46 46 9 10 10 11 16 16 12 17 17 14 15 15 13 18 18 13 21 21 12 22 22 19 23 23 20 24 24 19 32 32 20 33 33 3 11 11 16 34 34 17 35 35 27 36 36 28 37 37 25 38 38 25 39 39 24 41 41 29 30 30 28 42 42 27 43 43 4 26 26 5 26 26 5 6 6 107.0191 128.3104 124.6701 104.7094 115.1636 119.9503 123.9926 123.6753 114.0996 117.2526 112.2672 120.4986 119.4398 120.061 119.4008 118.232 122.3662 119.7925 118.7735 121.434 120.5677 120.0176 119.4146 121.2289 120.2219 118.549 119.6112 121.6933 118.6954 119.4347 121.4731 119.092 118.4347 119.7446 121.8203 118.6812 119.5418 121.777 121.8091 117.3609 120.8205 121.5457 117.8457 120.6086 111.6123 121.9693 126.4185 121.5111 117.2517 121.2368 120.9209 118.0057 121.0735 121.1153 118.5518 120.3327 120.7812 119.0924 120.1183 120.3715 120.2793 119.3492 120.3232 119.3761 120.3007 120.6041 119.2331 120.1628 105.5849 131.8396 122.5739 120.0686 120.9506 118.9804 120.2419 120.8056 118.9522 127.8533 111.0741 121.0689 121.913 125.5402 112.5419 124.8325 115.1759 119.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 40 40 18 18 40 40 29 29 18 18 31 31 44 44 29 29 44 44 31 31 30 30 45 45 46 46 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 11 11 7 7 17 17 7 7 12 12 7 7 15 15 7 7 14 14 8 8 18 18 8 8 13 13 9 9 21 21 9 9 13 13 11 11 12 12 10 10 23 23 10 10 19 19 10 10 24 24 10 10 20 20 8 8 32 32 9 9 33 33 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 30 30 2 2 29 29 21 21 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 18 18 18 18 26 26 26 26 18 18 29 29 29 29 29 29 31 31 31 31 30 30 31 31 31 31 31 31 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 19 19 19 19 20 20 20 20 27 27 27 27 28 28 28 28 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30 28 28 28 28 3 11 3 11 29 30 29 30 2 11 4 26 3 26 3 26 5 6 5 6 1 26 4 6 4 5 4 5 11 16 11 16 12 17 12 17 14 15 14 15 13 18 13 18 19 32 19 32 13 21 13 21 20 33 20 33 19 23 19 23 20 24 20 24 12 22 12 22 2 3 2 3 11 22 11 22 27 36 27 36 28 37 28 37 16 34 16 34 25 38 25 38 17 35 17 35 25 39 25 39 14 34 14 34 15 35 15 35 28 42 28 42 27 43 27 43 24 41 24 41 23 41 23 41 3 4 3 4 1 5 1 5 22 43 22 43 0.1354 -179.8494 179.9202 -0.0645 -0.1444 179.3946 -179.9391 -0.4001 -0.0647 179.9192 179.2663 -0.0303 178.3373 -2.429 8.7276 -172.0387 4.1868 -173.2951 173.3229 -4.159 -178.0382 2.7196 -4.5554 172.8145 -176.6583 5.727 -42.4437 139.9416 0.8502 -179.5063 -178.8733 0.7702 0.3773 -179.6717 -179.9009 0.0501 -0.3022 179.6189 179.9731 -0.1058 -2.0799 178.0651 178.2919 -1.5631 -0.6073 178.2784 179.025 -2.0892 -0.3796 179.4832 179.6707 -0.4665 -0.0021 -179.9399 179.948 0.0103 -0.3479 179.8486 179.7306 -0.0729 0.1108 -179.8638 -179.9673 0.0581 2.0749 -177.7713 -178.0677 2.086 -95.9775 84.0402 84.1637 -95.8187 -0.8086 179.0414 179.3245 -0.8256 -179.523 0.3623 0.341 -179.7737 -179.4504 1.5867 0.7028 -178.2601 0.5338 -179.2256 -179.667 0.5737 0.0329 179.9995 -179.7638 0.2029 -0.0636 179.9148 179.9104 -0.1112 -0.0033 -179.9965 -179.9771 0.0297 -0.0506 179.6992 -178.8983 0.8515 0.0088 -179.9689 179.9449 -0.0328 0.291 -179.9644 -179.5922 0.1523 -0.0723 -179.8511 178.88 -0.8988 0.0227 179.996 -179.9442 0.0291 -0.0377 179.9893 179.9554 -0.0176 0.1112 -179.2404 -179.4812 1.1672 0.2243 179.4338 179.6973 -1.0932 -0.4301 179.3528 179.8203 -0.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 23436 NPrTT= 122961 LenC2= 18800 LenP2D= 58257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.30D-05 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00420 0.00978 0.01304 0.01483 0.01565 0.01589 0.01611 0.01646 0.01654 0.01667 0.01686 0.01693 0.01701 0.01715 0.01722 0.01738 0.01744 0.01764 0.01830 0.01866 0.01900 0.01950 0.01959 0.01974 0.01992 0.02006 0.02017 0.02042 0.02051 0.02065 0.02087 0.02105 0.02112 0.02162 0.02167 0.02215 0.02264 0.02271 0.02399 0.03235 0.04375 0.06536 0.15499 0.15752 0.15977 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16025 0.16040 0.16103 0.16164 0.16188 0.21993 0.22121 0.22442 0.22492 0.22622 0.22821 0.23519 0.23654 0.24495 0.24568 0.24654 0.24855 0.24930 0.24966 0.24974 0.24983 0.25088 0.25266 0.25429 0.26246 0.26828 0.30026 0.32842 0.34428 0.34492 0.34534 0.34662 0.34680 0.34765 0.34819 0.34823 0.34854 0.34881 0.34917 0.35038 0.35379 0.36199 0.36782 0.37208 0.37746 0.37898 0.38132 0.38467 0.38646 0.38896 0.39219 0.39784 0.40250 0.40864 0.41482 0.41984 0.42182 0.42310 0.42537 0.43094 0.44035 0.44541 0.44606 0.44763 0.44796 0.45290 0.45627 0.46089 0.46598 0.47144 0.48023 0.48468 0.49529 0.50660 0.51291 0.52631 0.54539 0.60065 0.92851 RFO step: Lambda=-2.44942076D-07. 1 2 3 0.00131214 0.00000141 0.00000000 0.00000187 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 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2.09190 2.09452 1.81533 2.30954 2.15829 2.09103 2.09684 2.09516 2.09320 2.09469 2.09524 2.22986 1.96690 2.08641 2.15076 2.16262 1.96980 2.17968 2.03353 2.06997 0.00562 3.13173 -3.10502 0.02108 -0.00219 3.13223 3.10922 -0.03954 -0.00649 -3.13185 -3.12967 0.00521 3.13596 0.00148 0.00736 -3.12713 0.00158 -3.13910 3.12968 -0.01100 -3.13561 0.00405 -0.00460 3.13606 3.13787 -0.00286 -0.00563 3.13682 -0.00621 3.11575 -3.12791 -0.00595 0.02665 -3.12716 -3.13490 -0.00553 -0.00285 3.13410 -3.12467 0.01227 -0.03576 3.08065 3.12625 -0.04053 0.00810 3.12552 3.12959 -0.03617 -0.00532 3.11671 -3.13424 -0.01221 -0.00410 3.14111 3.12497 -0.01301 0.00966 -3.13830 -3.12735 0.00787 -0.00938 3.13782 3.12764 -0.00834 0.05706 -3.05054 -3.05954 0.11604 -2.20705 0.91645 0.90960 -2.25009 -0.03617 3.07248 3.12427 -0.05026 -3.10264 0.03199 0.01963 -3.12893 -3.13200 0.04694 0.04306 -3.06119 -0.00773 3.13599 3.14038 0.00090 -0.00216 3.14063 3.13284 -0.00756 -0.00020 -3.13857 3.13566 -0.00271 0.00311 -3.14122 -3.13268 0.00618 -0.00121 3.13822 -3.11821 0.02122 0.00702 -3.13784 -3.13814 0.00018 0.02042 -3.14011 -3.11430 0.00836 -0.00334 -3.13360 3.10110 -0.02917 -0.00321 3.14115 3.13717 -0.00165 0.00273 3.14155 -3.13609 0.00272 -0.00192 3.13358 -3.13714 -0.00164 0.00537 -3.13427 3.13860 -0.00104 -0.02890 3.10136 3.13161 -0.02132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000022 0.006890 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 30 18 26 40 18 29 29 31 44 30 31 31 45 46 8 9 10 11 16 12 17 14 15 13 18 13 21 22 19 23 20 24 19 32 20 33 34 35 27 36 28 37 25 38 25 39 41 29 30 28 42 43 1.2691 1.3963 1.3948 1.0207 1.3727 1.3822 1.3926 1.4059 1.021 1.4237 1.3331 1.3819 1.0171 1.0161 1.4567 1.4346 1.4434 1.4219 1.4529 1.4523 1.4425 1.4418 1.4417 1.4479 1.4781 1.4496 1.4334 1.4397 1.4467 1.4178 1.4386 1.4255 1.3786 1.0915 1.3854 1.0927 1.0963 1.0962 1.3961 1.093 1.3947 1.0935 1.4142 1.0962 1.4064 1.0961 1.0952 1.4023 1.463 1.4264 1.0951 1.0951 -DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 18 26 18 29 29 31 30 31 31 45 8 8 9 7 7 11 7 7 12 7 7 14 8 8 13 9 9 13 11 11 12 10 10 19 10 10 20 8 8 19 9 9 20 2 2 3 14 14 16 15 15 17 12 12 27 13 13 28 14 14 25 15 15 25 23 23 24 2 2 29 21 21 28 22 22 27 3 3 4 1 1 5 4 4 5 2 2 2 3 4 4 4 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 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 26 40 40 29 31 44 44 31 45 46 46 9 10 10 11 16 16 12 17 17 14 15 15 13 18 18 13 21 21 12 22 22 19 23 23 20 24 24 19 32 32 20 33 33 3 11 11 16 34 34 17 35 35 27 36 36 28 37 37 25 38 38 25 39 39 24 41 41 29 30 30 28 42 42 27 43 43 4 26 26 5 26 26 5 6 6 108.4579 126.7431 124.7742 104.3828 116.6692 119.9128 123.4161 122.3739 116.107 123.779 120.1139 120.5288 119.5553 119.9064 119.7885 118.1751 122.0263 119.6212 118.3927 121.9823 120.6484 120.3987 118.9524 120.3612 120.1833 119.4406 119.6155 122.0046 118.371 120.0101 121.5428 118.4192 118.46 119.7087 121.8303 118.418 119.7484 121.8327 121.6949 118.2508 120.0401 121.839 119.6841 118.4766 110.4562 122.8346 126.7027 121.463 118.4001 120.1367 121.0414 118.7514 120.207 121.8311 119.7545 118.4133 121.5653 119.4583 118.9432 120.833 119.0944 120.0726 120.619 119.0597 120.3211 120.1367 119.8591 120.004 104.007 132.326 123.666 119.8108 120.1283 120.052 119.9299 120.0134 120.0536 127.7664 112.695 119.5374 123.2187 123.9134 112.8678 124.8852 116.5127 118.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 40 40 18 18 40 40 29 29 18 18 31 31 44 44 29 29 44 44 31 31 30 30 45 45 46 46 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 11 11 7 7 17 17 7 7 12 12 7 7 15 15 7 7 14 14 8 8 18 18 8 8 13 13 9 9 21 21 9 9 13 13 11 11 12 12 10 10 23 23 10 10 19 19 10 10 24 24 10 10 20 20 8 8 32 32 9 9 33 33 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 30 30 2 2 29 29 21 21 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 18 18 18 18 26 26 26 26 18 18 29 29 29 29 29 29 31 31 31 31 30 30 31 31 31 31 31 31 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 19 19 19 19 20 20 20 20 27 27 27 27 28 28 28 28 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30 28 28 28 3 11 3 11 29 30 29 30 2 11 4 26 3 26 3 26 5 6 5 6 1 26 4 6 4 5 4 5 11 16 11 16 12 17 12 17 14 15 14 15 13 18 13 18 19 32 19 32 13 21 13 21 20 33 20 33 19 23 19 23 20 24 20 24 12 22 12 22 2 3 2 3 11 22 11 22 27 36 27 36 28 37 28 37 16 34 16 34 25 38 25 38 17 35 17 35 25 39 25 39 14 34 14 34 15 35 15 35 28 42 28 42 27 43 27 43 24 41 24 41 23 41 23 41 3 4 3 4 1 5 1 5 22 43 22 0.3122 179.4453 -177.9359 1.1971 -0.143 179.5105 178.148 -2.1985 -0.3387 -179.4301 -179.3379 0.2526 179.667 0.1013 0.155 -179.4108 0.0789 -179.8926 179.5722 -0.3993 -179.7196 0.1865 -0.2351 179.7359 179.803 -0.1704 -0.0504 179.9762 -0.3505 178.5211 -179.2237 -0.3521 1.5074 -179.1963 -179.6234 -0.327 -0.1504 179.585 -179.0306 0.7047 -2.0281 176.5606 179.1452 -2.2661 0.467 179.0913 179.3119 -2.0638 -0.2973 178.5944 -179.5675 -0.6758 -0.2233 179.987 179.0555 -0.7341 0.5473 -179.8154 -179.1918 0.4455 -0.5315 179.786 179.2083 -0.4742 3.2365 -174.812 -175.3627 6.5888 -126.4096 52.5773 52.1921 -128.821 -2.054 176.055 179.0141 -2.8769 -177.7768 1.8313 1.1282 -179.2636 -179.4607 2.6597 2.4607 -175.4189 -0.4446 179.6795 179.9261 0.0502 -0.1208 179.9467 179.5039 -0.4286 -0.0165 -179.8348 179.6591 -0.1592 0.1785 -179.9782 -179.4928 0.3505 -0.0661 179.8076 -178.6662 1.2075 0.3986 -179.7857 -179.8093 0.0064 1.1629 -179.9166 -178.4503 0.4701 -0.1883 -179.5431 177.702 -1.6528 -0.183 179.9732 179.7489 -0.0949 0.1533 179.997 -179.688 0.1556 -0.0696 179.5583 -179.7619 -0.1339 0.3017 -179.6038 179.8977 -0.0077 -1.6521 177.7024 179.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.3003999999997 AuxInfo=1/0/N:27,28,25,24,23,21,22,20,19,17,16,15,14,12,13,9,8,10,7,11,26,18,29,30,31,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,31.1/rA:46O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s10;s8;s9;s2s3s11;s14s16;s15s17;s12;s13;s14;s15;s23s24;s2;s21;s22s27;s3s4s26;s1s5s26;s4s5s6;s16;s17;s19;s20;s21;s22;s23;s24;s2;s25;s27;s28;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106976 0.000000 4.702795 2.294550 0.000000 4.141969 3.580358 2.508854 0.000000 2.308586 3.780748 4.167303 2.439826 0.000000 4.676008 5.514444 4.894393 2.397647 2.371301 0.000000 7.663093 4.682361 4.690604 7.127371 8.250250 9.478083 0.000000 6.399070 3.405564 3.355809 5.728857 6.844087 8.060401 1.444387 0.000000 8.162499 5.169344 5.252431 7.742810 8.843141 10.091930 1.404841 2.473757 0.000000 8.635099 5.790702 5.764811 8.099353 9.223870 10.419937 1.444725 2.494953 2.468636 0.000000 5.613178 2.509390 2.535804 4.957290 6.031001 7.276080 2.443911 1.385978 2.837824 3.757042 0.000000 7.545521 4.612701 4.743981 7.160816 8.204687 9.445359 2.462629 2.854215 1.441659 3.788229 2.466749 0.000000 6.279800 3.330851 3.451949 5.794476 6.813798 8.046814 2.840854 2.460353 2.472547 4.285532 1.437524 1.418982 0.000000 8.535141 5.908809 5.814666 7.912315 9.006401 10.135326 2.495815 2.881518 3.775035 1.428995 4.267344 4.958441 5.154426 0.000000 9.905514 7.056649 7.066387 9.455634 10.585232 11.796050 2.479462 3.792274 2.857852 1.418016 4.922965 4.299511 5.150226 2.458286 0.000000 6.305652 3.650891 3.481795 5.497653 6.587821 7.723682 2.493105 1.460609 3.788048 2.845609 2.494337 4.314100 3.814612 2.450207 4.263433 0.000000 9.519732 6.578555 6.676004 9.174597 10.279090 11.531288 2.452746 3.786060 1.445021 2.824142 4.282317 2.517804 3.804371 4.253036 2.439597 4.944514 0.000000 4.410432 1.401496 1.372509 3.561676 4.581622 5.834243 3.796461 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12.520122 9.722939 8.925009 10.983024 12.604855 13.128042 5.396035 6.246185 6.234941 3.952619 7.644512 7.662656 8.273750 3.451433 3.451694 5.896927 5.892622 8.661089 4.678171 4.671811 8.679153 9.710524 2.177553 2.172079 1.095176 10.601311 10.023099 10.489503 10.112450 11.917086 12.189379 6.815904 6.800369 4.831869 4.831986 8.526755 10.303837 2.508780 2.507442 9.954422 0.000000 8.343737 6.373878 7.380607 9.314613 9.640333 11.267979 5.941015 6.242101 4.686292 7.175126 5.403054 3.462263 3.955175 8.440951 7.374891 7.678421 5.012125 6.264507 8.621113 6.378642 2.164120 3.432767 9.647381 8.752758 9.785425 7.556473 1.095124 2.190576 8.054926 8.434637 9.985197 8.124426 4.406311 9.677568 6.863344 2.465980 4.328624 10.597426 9.106636 5.914458 10.820304 0.000000 6.289489 4.764373 5.926634 7.407422 7.484298 9.123296 6.234278 5.932660 5.407327 7.655729 4.679882 3.956329 3.464038 8.645127 8.293389 7.190806 6.297917 4.953846 8.398236 7.658700 3.432798 2.161622 10.007752 9.718147 10.486272 5.677474 2.190593 1.095124 6.275325 6.366768 7.893363 7.297491 6.073521 9.332827 8.402281 4.323615 2.471856 10.796780 10.309492 4.394399 11.575033 2.523395 0.000000 5.189956 4.300869 2.756099 1.021046 3.352923 2.613450 7.211466 5.796881 8.047423 7.984881 5.304523 7.686845 6.374950 7.582529 9.395383 5.263443 9.442080 4.022311 6.252386 10.024821 8.793897 6.430613 8.683123 10.285594 9.970415 3.339966 8.818686 7.712898 2.097585 3.920863 2.144763 4.260554 10.172757 6.217284 11.109989 9.784875 5.627065 8.646056 11.344725 5.289561 10.832672 9.815128 7.996591 0.000000 4.741225 6.036278 5.720037 3.278973 2.480983 1.017097 10.217781 8.767623 10.912630 11.100865 8.022643 10.309682 8.879614 10.727815 12.521840 8.325303 12.352089 6.549944 9.355325 13.067386 11.232414 8.538552 11.834234 13.462687 13.150577 4.643908 10.949052 9.639055 4.421590 3.904047 2.044769 7.277852 12.981964 9.254552 14.161679 12.298998 7.526992 11.743266 14.526178 6.709269 14.008907 11.827887 9.602291 3.621785 0.000000 5.635654 6.019307 5.042565 2.607368 3.277503 1.016061 9.565984 8.126148 10.374362 10.338536 7.547688 9.913708 8.532798 9.864665 11.764265 7.547939 11.790572 6.148972 8.478175 12.404014 10.938249 8.369541 10.902805 12.626631 12.237244 4.729894 10.796143 9.559911 3.988813 4.526707 2.122098 6.490566 12.490618 8.302264 13.494941 11.972551 7.423621 10.754644 13.698918 6.875835 13.055125 11.732249 9.648295 2.436697 1.761775 0.000000 0.2574654 0.0876842 0.0684137 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= 319 319 319 319 319 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 23436 NPrTT= 122961 LenC2= 18719 LenP2D= 58008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.56D-05 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 317 318 318 319 319 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1308.58273375446 -1307.93569272594 0.647041028520 -1308.66391424787 -0.728221521923 -1308.92153810026 -0.257623852393 -1308.95477670363 -0.033238603366 -1309.00480496156 -0.050028257929 -1309.00968120887 -0.004876247311 -1309.01057777119 -0.000896562320 -1309.01077386330 -0.000196092110 -1309.01078856080 -0.000014697505 -1309.01079811612 -0.000009555321 -1309.01080606629 -0.000007950167 -1309.01081763310 -0.000011566812 -1309.01081583583 0.000001797268 -1309.01080341178 0.000012424058 -1309.01056067422 0.000242737559 -1309.01061247325 -0.000051799036 -1309.01061085863 0.000001614626 -1309.01061257851 -0.000001719881 -1309.01061263912 -0.000000060607 -1309.01061264018 -0.000000001067 -1309.01061264058 -0.000000000399 -1309.01061264066 -0.000000000077 -1309.01061264073 -0.000000000075 -1309.01061264 24 1.303609277157e+03 -8.494527396286e+03 3.157715845372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369522 IEndB= 369522 NGot= 939524096 MDV= 939287155 LenX= 939287155 LenY= 939171114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10321826e+00 -2.88356371e-01 1.65724781e+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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004216797 0.006695668 -0.085268019 -0.008654238 -0.003849663 0.025621957 0.000798957 -0.000385489 -0.004493873 -0.003644809 0.003248832 -0.018972902 -0.005507173 0.000724496 0.008855506 0.008535285 -0.004764031 -0.011528732 0.003296670 -0.016914813 0.000552591 0.010720606 -0.017039204 0.000776639 0.008427194 0.013163233 -0.001181307 -0.011815703 0.004983842 0.000549823 -0.010797242 0.012763018 0.001339451 0.013312279 0.007081161 -0.000843562 -0.010600362 -0.005159065 0.000255968 -0.018496557 0.001922053 0.000833036 0.008954277 0.010217954 -0.000772801 -0.019495415 0.020659927 -0.000212842 -0.016410926 0.015244001 0.000384133 -0.012256606 -0.004003317 -0.000147442 0.022474794 -0.014778656 -0.000657213 0.013359443 -0.015949809 -0.000027964 0.013767892 -0.010966242 -0.000206180 -0.006558477 -0.014007377 0.000381819 0.006866819 -0.009685357 0.000021183 0.006520847 0.008257228 -0.000570351 0.003426478 -0.013585442 0.000299776 -0.011630021 -0.003515050 0.009334703 -0.008527167 0.013054351 -0.000063736 -0.000468095 0.015464634 -0.000282151 0.006715708 0.000016171 -0.011529628 0.010246872 -0.005214205 0.076794627 0.000226675 0.001124160 0.010197704 -0.001290931 -0.001018999 -0.000026440 0.003762779 -0.001621967 -0.000201847 -0.001746136 -0.003195745 0.000249518 0.003602792 0.001602247 -0.000271109 -0.001115736 0.003400425 0.000005873 -0.002352563 -0.000945089 -0.000048372 -0.002271646 -0.003874876 0.000282358 0.004201167 0.001628091 -0.000305105 0.005229879 0.002195350 -0.010253269 0.002952492 -0.002281646 -0.000080681 0.001962798 0.003934219 -0.000212604 -0.003320545 0.001856303 0.000247985 -0.001744012 0.000484568 0.003239486 0.001242377 0.004791700 -0.004339544 0.002316077 -0.001757590 0.012273536 0.085268019 0.012707732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.02783192632 -1309.02803408089 -0.000202154570 -1309.02801463201 0.000019448883 -1309.02802665057 -0.000012018560 -1309.02800359823 0.000023052340 -1309.02803197041 -0.000028372180 -1309.02803691109 -0.000004940675 -1309.02803508435 0.000001826735 -1309.02802653244 0.000008551915 -1309.02778707854 0.000239453901 -1309.02783239550 -0.000045316967 -1309.02783144947 0.000000946034 -1309.02783248727 -0.000001037806 -1309.02783251764 -0.000000030362 -1309.02783251931 -0.000000001673 -1309.02783251958 -0.000000000272 -1309.02783251962 -0.000000000038 -1309.02783251968 -0.000000000064 -1309.02783252 18 1.302742341271e+03 -8.464360648724e+03 3.143184558195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369522 IEndB= 369522 NGot= 939524096 MDV= 939287155 LenX= 939287155 LenY= 939171114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97374 0.86875 1.30049 1.04108 1.02701 0.44122 0.34118 0.26548 1.15918 0.83102 0.83180 0.74921 0.98451 1.08929 1.03911 0.11438 0.36421 0.23650 1.15978 0.83027 0.88258 0.78383 0.92602 0.94496 1.04562 -0.01172 0.24269 0.27217 1.15906 0.83123 0.82319 0.71542 0.97639 1.12226 1.04718 0.08880 0.37270 0.26057 1.15966 0.83047 0.87749 0.71251 1.11053 0.92190 0.92714 0.30299 0.17330 0.03083 1.15904 0.83139 0.81827 0.72945 0.98161 1.12994 1.04892 0.23439 0.41393 0.27621 1.17430 0.81364 0.74441 0.50770 0.91366 0.91955 0.78263 -0.01927 -0.02418 0.21263 1.17434 0.81370 0.74946 0.50148 0.91351 0.92222 0.76881 -0.31050 -0.06371 0.21280 1.17432 0.81371 0.74966 0.48523 0.91866 0.91746 0.77298 -0.09737 -0.20224 0.19585 1.17429 0.81364 0.74506 0.52229 0.91747 0.91771 0.78291 -0.02526 -0.02163 0.21781 1.17425 0.81372 0.74170 0.47926 0.88531 0.91887 0.81890 -0.05755 0.02956 0.23716 1.17432 0.81372 0.74785 0.48279 0.90959 0.92020 0.77943 -0.10732 -0.10023 0.21286 1.17434 0.81370 0.74789 0.50488 0.91704 0.91333 0.77482 -0.26037 -0.07822 0.20749 1.17433 0.81377 0.75487 0.43990 0.92595 0.91742 0.77049 -0.11069 -0.37495 0.19751 1.17433 0.81378 0.75515 0.43580 0.91902 0.92374 0.77187 -0.37749 -0.10926 0.19861 1.17435 0.81389 0.75027 0.58278 0.96845 0.90275 0.75149 0.18901 0.07045 0.22790 1.17434 0.81395 0.74735 0.56363 0.91294 0.94697 0.76529 0.05876 0.20963 0.24641 1.17435 0.81387 0.76277 0.39670 0.90616 0.83732 0.81106 -0.08685 0.24373 0.09564 1.17437 0.81393 0.74975 0.57716 0.91473 0.94509 0.75573 0.11743 0.21364 0.25492 1.17437 0.81392 0.74961 0.58230 0.94501 0.91461 0.75489 0.21438 0.12999 0.24525 1.17435 0.81396 0.75037 0.55850 0.94585 0.91335 0.76178 0.17885 0.04003 0.24516 1.17435 0.81394 0.74997 0.57079 0.93730 0.92110 0.76510 0.20420 0.04180 0.24728 1.17437 0.81398 0.75100 0.57128 0.91965 0.93499 0.75839 0.12047 0.17540 0.25170 1.17437 0.81398 0.75104 0.56746 0.93436 0.91929 0.76013 0.17143 0.12498 0.25099 1.17440 0.81412 0.75302 0.53894 0.92806 0.92849 0.75415 0.05799 0.05669 0.24043 1.17422 0.81406 0.75220 0.34320 0.85952 0.87186 0.90045 -0.00547 0.17181 0.08464 1.17440 0.81408 0.75281 0.54827 0.91156 0.94105 0.75494 -0.00649 0.14389 0.24056 1.17440 0.81409 0.75383 0.54717 0.92203 0.93369 0.75176 0.07085 0.06835 0.23749 1.17423 0.81408 0.76208 0.29429 0.85691 0.86217 0.88866 -0.08755 0.16851 0.17842 1.17448 0.81403 0.78471 0.24773 0.86925 0.79818 0.84212 0.24535 0.14198 0.09539 1.17443 0.81437 0.78151 0.17876 0.82269 0.83556 0.86955 0.13548 0.12056 0.11488 0.51292 0.21174 0.51945 0.25157 0.51559 0.24691 0.51560 0.24401 0.51991 0.24811 0.51711 0.20590 0.51593 0.23892 0.51593 0.23881 0.48157 0.16518 0.51598 0.25417 0.51576 0.25052 0.51553 0.24786 0.48811 0.19162 0.48287 0.16112 0.49318 0.19413 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.250642 -0.399206 -0.076199 -0.396794 -0.046817 -0.623167 -0.025060 0.317899 0.271750 -0.044300 -0.041185 0.166808 0.285106 0.491385 0.494444 -0.431324 -0.439253 0.045259 -0.516759 -0.524344 -0.382202 -0.425830 -0.471227 -0.468036 -0.246289 0.033512 -0.275071 -0.273665 0.088194 -0.013211 0.152213 0.275337 0.228980 0.237503 0.240398 0.231985 0.276996 0.245146 0.245264 0.353248 0.229845 0.233722 0.236614 0.320267 0.356009 0.312697 0.00000 1.09057458e+00 -1.04312782e+00 1.81944269e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7720 -2.6514 4.6246 6.0083 -162.1101 -147.4523 -185.8884 23.7029 -39.2939 -9.4572 3.0402 17.6979 -20.7381 23.7029 -39.2939 -9.4572 145.2168 -13.0962 16.8594 2.7636 -180.3033 233.2225 -9.7141 -35.3976 17.7894 31.0104 -13054.4549 -4234.0804 -703.0906 1178.0531 -1556.9904 92.8092 190.4759 -191.3217 297.3192 -2688.1177 -2701.3520 -969.7277 -181.7130 -139.3997 208.6104 0 -1309.0278325 7.449E-9 5.111E-5 2.2603042,13.1579911,-15.4182952,17.6225062,-29.2140528,-7.0311714 C01 [X(C25H15N5O1)] 1.0905746 -1.0431278 1.8194427 @ 0.000038843 -0.000061068 0.000153353 -0.000064759 0.000022467 0.000034990 -0.000011929 -0.000074493 -0.000019189 -0.000052458 -0.000104704 -0.000083102 0.000024280 -0.000026850 0.000079953 -0.000036193 0.000008945 -0.000009760 -0.000010270 0.000068346 0.000000003 -0.000024142 0.000045044 -0.000011740 -0.000014767 -0.000069372 0.000022255 0.000054931 -0.000032967 0.000000376 -0.000092824 -0.000106843 0.000037363 -0.000071098 -0.000028446 0.000001126 0.000079400 0.000071966 0.000004548 0.000063308 -0.000005832 -0.000005257 -0.000077534 -0.000028242 0.000009842 0.000047816 -0.000082759 -0.000001238 0.000091283 -0.000005520 0.000002937 0.000083636 0.000062331 -0.000006024 -0.000070985 0.000043327 -0.000004609 -0.000013008 0.000074957 -0.000002014 -0.000004510 0.000070562 0.000001935 -0.000003239 -0.000013436 -0.000002267 -0.000077546 -0.000004336 0.000000188 0.000018541 -0.000003229 -0.000000510 0.000049240 0.000008696 -0.000006004 0.000141518 -0.000057004 0.000040579 0.000067965 -0.000000976 0.000009850 -0.000037370 -0.000013524 0.000015565 -0.000027253 0.000095330 -0.000008694 -0.000126279 0.000099717 -0.000266935 0.000091787 0.000074759 -0.000046302 -0.000005226 0.000014803 -0.000005564 -0.000017678 -0.000001806 0.000011642 0.000015763 -0.000015480 -0.000012063 0.000011252 -0.000020427 0.000011531 -0.000001723 -0.000013205 0.000015031 0.000005767 0.000016555 0.000023517 0.000012500 -0.000006723 -0.000008022 0.000004893 0.000004129 0.000002511 -0.000010383 -0.000010562 -0.000036076 -0.000002875 -0.000008648 -0.000002986 -0.000020720 0.000009770 0.000012046 0.000003091 0.000013404 0.000009969 -0.000008704 0.000050020 0.000026860 -0.000022345 -0.000018849 -0.000017549 0.000000004 -0.000039827 0.000027934 386.3003999999997 AuxInfo=1/0/N:27,28,25,24,23,21,22,20,19,17,16,15,14,12,13,9,8,10,7,11,26,18,29,30,31,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,31.1/rA:46O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s10;s8;s9;s2s3s11;s14s16;s15s17;s12;s13;s14;s15;s23s24;s2;s21;s22s27;s3s4s26;s1s5s26;s4s5s6;s16;s17;s19;s20;s21;s22;s23;s24;s2;s25;s27;s28;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000182213 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.3003999999997 0 1 AuxInfo=1/0/N:27,28,25,24,23,21,22,20,19,17,16,15,14,12,13,9,8,10,7,11,26,18,29,30,31,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,31.1/rA:46O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s10;s8;s9;s2s3s11;s14s16;s15s17;s12;s13;s14;s15;s23s24;s2;s21;s22s27;s3s4s26;s1s5s26;s4s5s6;s16;s17;s19;s20;s21;s22;s23;s24;s2;s25;s27;s28;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2063.inp" -scrdir="/scratch/" chk=000182213-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 000182213 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000281 0.000065 0.061382 0.019876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.921156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2709.4059539321 340 804 340 104 104 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.3003999999997 AuxInfo=1/0/N:27,28,25,24,23,21,22,20,19,17,16,15,14,12,13,9,8,10,7,11,26,18,29,30,31,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,31.1/rA:46O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s10;s8;s9;s2s3s11;s14s16;s15s17;s12;s13;s14;s15;s23s24;s2;s21;s22s27;s3s4s26;s1s5s26;s4s5s6;s16;s17;s19;s20;s21;s22;s23;s24;s2;s25;s27;s28;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110315 0.000000 4.729438 2.274555 0.000000 4.168976 3.530721 2.491472 0.000000 2.370101 3.771483 4.170575 2.428420 0.000000 4.704690 5.455698 4.855827 2.370758 2.334616 0.000000 7.914721 4.881566 4.601141 7.051275 8.359169 9.391263 0.000000 6.694434 3.647196 3.187249 5.608460 6.955269 7.940249 1.456714 0.000000 8.189926 5.226716 5.332306 7.800072 8.906797 10.128402 1.434632 2.510646 0.000000 9.059790 6.084443 5.576476 7.934722 9.378015 10.245381 1.443421 2.505953 2.491294 0.000000 5.627086 2.524428 2.548439 4.949943 6.049930 7.251559 2.490323 1.421865 2.891858 3.803140 0.000000 7.332407 4.504480 4.964626 7.327408 8.206316 9.584081 2.495398 2.892625 1.452313 3.816788 2.509468 0.000000 6.011578 3.136409 3.688178 5.952140 6.779982 8.170339 2.877800 2.489859 2.508255 4.321171 1.447929 1.449607 0.000000 9.168514 6.317731 5.500182 7.636454 9.217548 9.854326 2.506784 2.897065 3.813544 1.441785 4.318863 5.002166 5.199568 0.000000 10.299876 7.333925 6.950923 9.346230 10.750057 11.669199 2.503570 3.829344 2.888254 1.441675 4.993650 4.340497 5.208000 2.483865 0.000000 6.873489 4.057187 3.089749 5.214369 6.773225 7.463933 2.496294 1.452877 3.817974 2.854823 2.514671 4.344727 3.834903 2.464859 4.296193 0.000000 9.544850 6.637777 6.750068 9.227043 10.339753 11.562560 2.471227 3.814637 1.442475 2.840276 4.333597 2.531626 3.843130 4.281814 2.458578 4.966277 0.000000 4.426200 1.396290 1.372685 3.541637 4.590574 5.798439 3.847149 2.513958 4.368521 5.019014 1.478149 3.854996 2.526931 5.224015 6.318057 2.936283 5.809904 0.000000 8.120496 5.398193 4.373068 6.323900 7.956782 8.481916 2.867189 2.473095 4.301647 2.481857 3.774799 5.177658 4.962914 1.446687 3.797537 1.378632 5.144659 4.314520 0.000000 10.483534 7.537860 7.426633 9.895708 11.152433 12.242906 2.856799 4.313433 2.471583 2.474285 5.174371 3.802751 4.979690 3.789605 1.438614 5.155366 1.385447 6.618315 4.955962 0.000000 7.986259 5.439888 6.137961 8.385753 9.067851 10.560004 3.820566 4.325278 2.523992 5.014742 3.804691 1.433420 2.476044 6.303414 5.246240 5.777765 2.976070 5.001153 6.587212 4.361337 0.000000 5.468494 3.075098 4.021036 5.899139 6.393351 7.920862 4.315304 3.812343 3.811002 5.758402 2.519960 2.482037 1.439682 6.609866 6.606799 5.032660 5.012577 2.931801 6.261858 6.255488 2.816627 0.000000 10.462378 7.687016 6.800545 8.812902 10.444591 10.955573 3.796411 4.314851 4.964095 2.472869 5.736631 6.264069 6.582117 1.417811 2.842503 3.762774 5.121234 6.610335 2.503326 4.280892 7.487593 8.003104 0.000000 11.458201 8.535830 8.007628 10.313037 11.804573 12.593725 3.801847 4.985732 4.313657 2.479877 6.259649 5.765871 6.596354 2.847044 1.425467 5.138103 3.766855 7.498341 4.293556 2.502961 6.644537 8.008305 2.444457 0.000000 11.530598 8.688178 7.943236 10.077469 11.667600 12.271715 4.300864 5.179078 5.165872 2.857449 6.567521 6.583853 7.178596 2.462859 2.460125 4.927706 4.918665 7.622002 3.796489 3.785587 7.634146 8.615456 1.414243 1.406429 0.000000 2.413054 1.394754 2.317925 2.414790 2.405451 4.096904 6.031494 4.677137 6.510546 7.140268 3.680392 5.823663 4.415141 7.168860 8.466293 4.756597 7.940170 2.264540 6.057217 8.784482 6.752314 4.210481 8.486226 9.597114 9.605577 0.000000 7.567787 5.384498 6.326015 8.331633 8.765336 10.352392 4.967571 5.172654 3.805765 6.265380 4.307995 2.472839 2.860091 7.474247 6.610080 6.600751 4.371844 5.198015 7.577935 5.756869 1.396149 2.442398 8.726441 8.018483 8.964358 6.601447 0.000000 6.341324 4.339480 5.393994 7.169298 7.478559 9.080414 5.167127 4.962747 4.312903 6.579549 3.799543 2.861476 2.473903 7.605463 7.199743 6.282809 5.228613 4.324767 7.435413 6.580737 2.442151 1.394734 8.953418 8.624747 9.402217 5.431156 1.426444 0.000000 3.690986 2.204244 1.382219 1.392558 2.797389 3.628473 5.834364 4.402022 6.504166 6.823815 3.623205 5.991602 4.609988 6.688686 8.209728 4.227241 7.941315 2.176555 5.473196 8.669902 7.057518 4.622547 7.958178 9.259943 9.150268 1.402333 7.047999 5.937958 0.000000 1.269112 2.614121 3.709195 2.899869 1.423727 3.665541 7.415994 6.086222 7.840050 8.517047 5.077866 7.073777 5.676703 8.514894 9.831524 6.118164 9.250467 3.708429 7.370749 10.125904 7.878415 5.263496 9.800763 10.953013 10.939045 1.462989 7.567932 6.318926 2.526161 0.000000 3.579123 4.079331 3.708768 1.405856 1.333066 1.381886 8.190515 6.745920 8.867957 9.118671 5.978243 8.285385 6.865181 8.836572 10.527465 6.395631 10.307467 4.506858 7.511936 11.034668 9.252498 6.622140 10.012631 11.515524 11.285449 2.715139 9.057003 7.802678 2.381819 2.415889 0.000000 6.185353 3.590876 2.357617 4.215037 5.838416 6.413777 3.479055 2.191685 4.695174 3.946198 2.734729 4.977057 4.175697 3.453991 5.387619 1.091507 5.939544 2.560711 2.144440 6.219829 6.384166 5.153266 4.645373 6.202353 5.898330 4.009180 7.030286 6.497472 3.341034 5.321386 5.387209 0.000000 9.958229 7.160444 7.458051 9.911524 10.900494 12.222240 3.463635 4.703171 2.199086 3.932907 4.987074 2.767340 4.207143 5.374308 3.438498 5.949811 1.092739 6.443971 6.214531 2.134766 2.642058 5.148995 6.181876 4.635826 5.879426 8.498789 3.974759 5.067504 8.599250 9.755394 10.942363 6.875731 0.000000 8.469576 5.969472 4.774217 6.385696 8.083537 8.383674 3.963476 3.467039 5.397899 3.468667 4.661997 6.249343 5.940543 2.191714 4.671241 2.149484 6.210088 4.951164 1.096340 5.925760 7.666769 7.177952 2.726498 4.920093 4.135526 6.426484 8.622968 8.405688 5.733862 7.654689 7.542564 2.475563 7.287800 0.000000 11.506083 8.591876 8.516317 10.988816 12.232388 13.337704 3.952996 5.409623 3.464069 3.464319 6.245387 4.686223 5.956073 4.667618 2.188235 6.222115 2.156232 7.698540 5.929430 1.096198 5.006279 7.165492 4.914309 2.729223 4.129719 9.856942 6.382525 7.350182 9.761323 11.185682 12.127697 7.294933 2.458026 6.847228 0.000000 9.016989 6.465770 7.102856 9.409613 10.133191 11.613686 4.185076 4.980764 2.760305 5.156346 4.694845 2.191920 3.471082 6.543350 5.080890 6.407754 2.638121 5.982989 7.044867 3.962243 1.093025 3.909348 7.592783 6.404244 7.535109 7.798310 2.143873 3.424550 8.079010 8.933202 10.307237 7.128765 1.940710 8.140288 4.398491 0.000000 4.622174 2.471391 3.484904 5.035369 5.414450 6.941493 4.956965 4.160610 4.694198 6.378877 2.749848 3.473675 2.194701 7.049139 7.370394 5.161660 5.981784 2.570290 6.485495 7.163035 3.909093 1.093456 8.464379 8.737048 9.214284 3.372579 3.428440 2.148727 3.834231 4.346685 5.661374 5.048869 6.197100 7.294724 8.118610 5.001484 0.000000 10.726677 8.089765 7.054732 8.845960 10.530944 10.868074 4.676561 4.945591 5.936715 3.462474 6.348146 7.170846 7.340823 2.173284 3.938660 4.100825 6.190868 7.033379 2.727347 5.377018 8.449054 8.731120 1.096159 3.437134 2.180661 8.743904 9.642797 9.767482 8.128976 10.006354 10.024422 4.798283 7.260169 2.490431 5.994549 8.616450 9.090774 0.000000 12.398896 9.477533 9.025796 11.364811 12.828353 13.659381 4.679924 5.958061 4.946190 3.468316 7.167968 6.379170 7.357848 3.943126 2.179724 6.207831 4.109275 8.465021 5.389592 2.729465 7.079756 8.733657 3.439990 1.096091 2.176229 10.585865 8.473827 9.220597 10.287437 11.937975 12.565553 7.280037 4.788538 6.000559 2.496159 6.677805 9.532500 4.345436 0.000000 3.042552 1.020693 3.257137 4.471547 4.310749 6.230854 5.021254 3.981113 5.166162 6.265093 2.840292 4.339318 3.095201 6.643306 7.407837 4.581389 6.504992 2.167166 5.870646 7.476657 5.116182 2.910259 8.007449 8.649529 8.910117 2.147336 4.985086 3.993505 3.193732 2.972196 4.850163 4.280124 6.927546 6.516339 8.486583 6.118352 2.474565 8.484585 9.533901 0.000000 12.520122 9.722939 8.925009 10.983024 12.604855 13.128042 5.396035 6.246186 6.234941 3.952619 7.644512 7.662655 8.273750 3.451433 3.451694 5.896927 5.892622 8.661088 4.678170 4.671811 8.679153 9.710524 2.177553 2.172079 1.095176 10.601312 10.023098 10.489503 10.112450 11.917086 12.189379 6.815904 6.800369 4.831870 4.831986 8.526755 10.303837 2.508780 2.507442 9.954422 0.000000 8.343737 6.373878 7.380607 9.314614 9.640333 11.267979 5.941015 6.242100 4.686292 7.175126 5.403054 3.462264 3.955175 8.440951 7.374891 7.678421 5.012126 6.264507 8.621113 6.378642 2.164120 3.432767 9.647381 8.752758 9.785425 7.556473 1.095124 2.190577 8.054925 8.434637 9.985197 8.124426 4.406311 9.677568 6.863345 2.465981 4.328624 10.597426 9.106637 5.914458 10.820304 0.000000 6.289489 4.764373 5.926634 7.407422 7.484298 9.123295 6.234278 5.932659 5.407327 7.655729 4.679883 3.956330 3.464038 8.645127 8.293389 7.190806 6.297918 4.953847 8.398236 7.658700 3.432798 2.161622 10.007753 9.718147 10.486273 5.677473 2.190594 1.095125 6.275324 6.366768 7.893363 7.297491 6.073521 9.332828 8.402282 4.323616 2.471856 10.796780 10.309493 4.394400 11.575033 2.523396 0.000000 5.189955 4.300868 2.756099 1.021045 3.352923 2.613450 7.211466 5.796881 8.047423 7.984881 5.304523 7.686845 6.374949 7.582529 9.395383 5.263443 9.442080 4.022311 6.252386 10.024821 8.793897 6.430613 8.683123 10.285594 9.970415 3.339966 8.818685 7.712897 2.097585 3.920863 2.144763 4.260554 10.172757 6.217283 11.109990 9.784875 5.627065 8.646056 11.344725 5.289561 10.832672 9.815128 7.996591 0.000000 4.741225 6.036277 5.720037 3.278973 2.480983 1.017097 10.217781 8.767623 10.912630 11.100865 8.022644 10.309682 8.879613 10.727815 12.521840 8.325303 12.352089 6.549944 9.355325 13.067386 11.232414 8.538552 11.834234 13.462687 13.150577 4.643907 10.949052 9.639055 4.421590 3.904047 2.044769 7.277852 12.981964 9.254552 14.161679 12.298998 7.526992 11.743267 14.526178 6.709269 14.008907 11.827886 9.602291 3.621786 0.000000 5.635653 6.019306 5.042566 2.607368 3.277503 1.016060 9.565984 8.126147 10.374361 10.338536 7.547688 9.913708 8.532798 9.864664 11.764265 7.547939 11.790572 6.148972 8.478175 12.404014 10.938249 8.369541 10.902804 12.626631 12.237244 4.729894 10.796143 9.559910 3.988813 4.526707 2.122098 6.490565 12.490618 8.302264 13.494941 11.972551 7.423621 10.754644 13.698918 6.875835 13.055124 11.732249 9.648295 2.436697 1.761776 0.000000 C25H15N5O 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 0 386.3003999999997 AuxInfo=1/0/N:27,28,25,24,23,21,22,20,19,17,16,15,14,12,13,9,8,10,7,11,26,18,29,30,31,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,31.1/rA:46O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s10;s8;s9;s2s3s11;s14s16;s15s17;s12;s13;s14;s15;s23s24;s2;s21;s22s27;s3s4s26;s1s5s26;s4s5s6;s16;s17;s19;s20;s21;s22;s23;s24;s2;s25;s27;s28;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2574654 0.0876842 0.0684137 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= 23436 NPrTT= 122961 LenC2= 18719 LenP2D= 58008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.56D-05 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 318 318 319 320 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1308.60874456970 -1307.92522068093 0.683523888769 -1308.66752899674 -0.742308315805 -1308.98237347284 -0.314844476099 -1308.98648860956 -0.004115136725 -1309.02593225530 -0.039443645737 -1309.02792305661 -0.001990801309 -1309.02807078265 -0.000147726038 -1309.02810688974 -0.000036107099 -1309.02813359282 -0.000026703072 -1309.02815280545 -0.000019212629 -1309.02813684858 0.000015956861 -1309.02807356328 0.000063285309 -1309.02790949500 0.000164068272 -1309.02797280641 -0.000063311410 -1309.02796196048 0.000010845931 -1309.02797339550 -0.000011435014 -1309.02797396680 -0.000000571302 -1309.02797397329 -0.000000006494 -1309.02797397387 -0.000000000580 -1309.02797397385 0.000000000018 -1309.02797397384 0.000000000013 -1309.02797397 22 1.302741106172e+03 -8.464357773327e+03 3.143182739250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370078 IEndB= 370078 NGot= 939524096 MDV= 939286599 LenX= 939286599 LenY= 939170558 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523292 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= 670000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 2.53D+03 4.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 6.51D+02 5.47D+00. 138 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 3.81D+00 1.30D-01. 138 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.36D-03 3.82D-03. 125 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 9.06D-07 9.85D-05. 30 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.21D-10 6.88D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.63D-14 1.53D-08. 1 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 2.20D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 711 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 559.869 53.096 419.282 -8.537 10.212 152.401 1183.064 228.7521012 .625 -11.063 56.352 312.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10812.800S 2017-10-26T14:27:06.000+02:00 -18.72021 -14.07111 -14.06998 -14.03811 -14.01102 -13.98594 -10.03745 -9.99509 -9.98791 -9.98394 -9.94929 -9.93490 -9.93305 -9.93163 -9.93023 -9.92955 -9.92818 -9.92494 -9.92458 -9.92362 -9.91683 -9.91551 -9.91536 -9.91535 -9.91508 -9.91472 -9.91451 -9.91426 -9.91335 -9.91260 -9.90759 -0.96889 -0.93864 -0.92007 -0.85801 -0.82418 -0.82093 -0.81032 -0.79818 -0.76907 -0.76157 -0.73804 -0.71343 -0.70141 -0.68680 -0.68435 -0.66620 -0.65119 -0.61878 -0.60865 -0.59332 -0.58851 -0.57679 -0.56836 -0.55967 -0.55129 -0.54329 -0.52903 -0.50929 -0.50483 -0.48676 -0.47690 -0.46957 -0.46370 -0.45613 -0.44654 -0.43987 -0.43536 -0.43181 -0.42523 -0.41942 -0.40382 -0.40061 -0.39354 -0.38326 -0.37985 -0.37840 -0.37330 -0.36891 -0.35574 -0.35433 -0.34947 -0.34194 -0.33959 -0.33834 -0.32486 -0.31729 -0.31162 -0.30865 -0.30154 -0.29592 -0.28786 -0.27476 -0.25881 -0.25205 -0.24821 -0.23636 -0.23444 -0.22248 -0.21751 -0.21448 -0.20286 -0.18884 -0.17932 -0.10563 -0.07119 -0.06428 -0.05078 -0.04338 -0.02974 -0.02049 -0.01472 0.00404 0.02107 0.04574 0.05773 0.06121 0.06474 0.08452 0.08610 0.09529 0.09653 0.10211 0.10830 0.11104 0.11720 0.11885 0.12253 0.12673 0.13487 0.14016 0.14603 0.15680 0.15828 0.16254 0.16930 0.17590 0.17966 0.18647 0.19206 0.19788 0.19985 0.20723 0.20939 0.21591 0.22009 0.22264 0.22692 0.23138 0.23778 0.23966 0.24623 0.24755 0.25305 0.25456 0.26135 0.26967 0.27248 0.27667 0.27941 0.28417 0.28723 0.29205 0.29580 0.30157 0.30413 0.30762 0.31584 0.31823 0.31958 0.32563 0.32702 0.33491 0.33684 0.34017 0.34132 0.34253 0.34888 0.35179 0.35581 0.36030 0.36156 0.36305 0.36969 0.37234 0.37429 0.37622 0.37868 0.38249 0.38337 0.38512 0.39255 0.40009 0.40222 0.40966 0.41034 0.41481 0.41956 0.42208 0.42523 0.42755 0.43209 0.43938 0.44332 0.44851 0.45461 0.46482 0.47251 0.48478 0.48584 0.48748 0.49221 0.49757 0.49907 0.50347 0.51686 0.52891 0.53342 0.53807 0.54064 0.54736 0.55346 0.56389 0.56934 0.58516 0.58938 0.59418 0.60607 0.61442 0.62043 0.62543 0.63389 0.64162 0.64801 0.65664 0.66511 0.67102 0.67779 0.68289 0.68814 0.68888 0.69747 0.70085 0.70428 0.71201 0.73524 0.75611 0.76281 0.77846 0.78078 0.78752 0.80027 0.81322 0.81487 0.83420 0.83982 0.85691 0.86356 0.87328 0.89334 0.90790 0.91025 0.92153 0.93370 0.93424 0.95096 0.96108 0.97049 0.98055 0.98798 0.99046 0.99463 1.00114 1.01502 1.02134 1.03050 1.03188 1.04935 1.07811 1.08695 1.10309 1.10624 1.12384 1.14325 1.15703 1.16605 1.17541 1.19217 1.19678 1.20753 1.22394 1.24775 1.25854 1.27090 1.28192 1.29716 1.30735 1.32308 1.33634 1.36753 1.40374 1.41715 1.43435 1.43529 1.44963 1.48705 1.51689 1.55015 1.73559 22.24583 22.39661 22.42037 22.43949 22.48807 22.50877 22.53748 22.54977 22.57162 22.58908 22.60568 22.61728 22.64233 22.66092 22.66727 22.67892 22.68982 22.72405 22.75576 22.76166 22.77143 22.78204 22.79238 22.80721 22.83740 31.42709 31.46440 31.47271 31.53209 31.57073 41.58693 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.250637 -0.399285 -0.076318 -0.396903 -0.046880 -0.623142 -0.024936 0.317960 0.271660 -0.044818 -0.041343 0.166394 0.285133 0.491705 0.494629 -0.431267 -0.439276 0.045371 -0.516833 -0.524264 -0.382120 -0.425795 -0.471282 -0.468029 -0.246298 0.033488 -0.275017 -0.273657 0.088353 -0.013179 0.152250 0.275366 0.229053 0.237544 0.240402 0.232008 0.277046 0.245175 0.245259 0.353283 0.229862 0.233733 0.236628 0.320278 0.356007 0.312688 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 25 26 27 28 29 30 31 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.250637 -0.046002 -0.076318 -0.076625 -0.046880 0.045552 -0.024936 0.317960 0.271660 -0.044818 -0.041343 0.166394 0.285133 0.491705 0.494629 -0.155900 -0.210223 0.045371 -0.279289 -0.283862 -0.150112 -0.148749 -0.226107 -0.222770 -0.016437 0.033488 -0.041284 -0.037029 0.088353 -0.013179 0.152250 0.00000 -1.09267991e+00 -1.30375267e+00 -1.64126378e+00 5.59869178e+02 5.30963106e+01 4.19282063e+02 -8.53700032e+00 1.02121235e+01 1.52400889e+02 -0.0006 -0.0005 0.0007 2.2461 5.7851 9.1069 24.3298 32.6023 38.8958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8504 32.2430 38.7932 62.5160 84.2434 105.9870 139.7361 147.8207 172.6492 177.4640 191.9636 206.9633 223.1398 236.4266 244.4612 277.2833 295.2247 320.6613 330.3504 333.0726 368.5181 371.9516 397.2112 443.6733 458.5807 472.9616 482.7808 498.4496 510.1658 513.2400 515.3038 524.4324 528.6247 540.4177 560.3891 569.7908 589.3286 601.9012 626.3157 632.8893 651.5922 657.6703 669.1481 689.2039 696.4748 705.2246 714.7300 725.6378 737.2960 768.5609 772.1674 783.4370 791.3248 799.7864 809.1590 834.8041 846.1366 867.6722 873.7525 877.3521 906.4511 918.9600 953.1950 963.5757 967.0726 975.2771 987.6153 990.1246 992.4504 997.7567 1019.3552 1026.0818 1033.6228 1050.3537 1081.8733 1119.7552 1136.2922 1157.4228 1163.2912 1183.0878 1187.8594 1197.8264 1200.1185 1204.4757 1234.1806 1259.9888 1267.3973 1270.4786 1281.5381 1307.8622 1323.9586 1332.2269 1372.8080 1388.6243 1394.7727 1401.2683 1409.4384 1418.5838 1427.1094 1429.1796 1435.8490 1459.4893 1474.7922 1484.1166 1497.5487 1515.2253 1521.3929 1542.7498 1554.8306 1587.6438 1590.4492 1591.5219 1606.9233 1614.8712 1617.8958 1631.4761 1635.7540 3124.9123 3129.1537 3129.8668 3133.8980 3134.3000 3147.9671 3158.9950 3160.2536 3168.4012 3175.5557 3181.8869 3549.7901 3556.9225 3577.8139 3708.0515 6.9551 6.2413 6.2006 5.2838 5.0222 4.6343 4.7561 7.1548 6.7898 5.0248 4.3629 8.4648 4.3327 1.1846 5.5877 6.0263 4.7698 6.0996 6.7740 4.0347 4.8294 5.2939 5.9048 3.9352 4.6377 3.9168 6.8293 7.2270 6.0451 1.1401 3.9333 5.5031 4.1409 5.5299 1.1849 3.1569 6.7925 6.1910 5.7418 6.0682 4.6475 8.8250 7.3955 7.1763 3.2342 2.3675 1.8452 3.8931 3.6584 11.0375 1.2441 1.6476 4.3544 2.5353 5.3920 5.7846 1.6216 5.7563 2.6132 1.5237 7.1628 1.4717 6.0056 5.2618 1.4360 1.3543 1.4055 2.0078 1.4555 1.3342 5.6030 5.2182 6.0146 2.1928 2.0670 2.4471 1.9800 2.5392 1.4938 1.2939 1.1410 3.5382 2.7720 1.3010 1.8089 2.0700 1.6966 2.2234 2.3680 3.8399 2.7652 3.0098 3.7209 4.0296 4.5995 2.6195 5.3995 3.1548 3.7484 2.8066 4.7541 3.2701 4.0522 4.9731 4.5713 4.8568 4.1262 4.4164 6.9825 6.9993 3.3107 2.6256 6.4492 10.3352 5.9694 2.2708 7.0051 1.0863 1.0890 1.0892 1.0873 1.0898 1.0893 1.0989 1.0955 1.0959 1.0959 1.0941 1.0686 1.0547 1.0820 1.1054 0.0023 0.0038 0.0055 0.0122 0.0210 0.0307 0.0547 0.0921 0.1192 0.0932 0.0947 0.2136 0.1271 0.0390 0.1967 0.2730 0.2449 0.3695 0.4356 0.2637 0.3864 0.4315 0.5489 0.4564 0.5746 0.5162 0.9378 1.0579 0.9270 0.1769 0.6154 0.8917 0.6818 0.9515 0.2192 0.6039 1.3899 1.3215 1.3270 1.4321 1.1626 2.2490 1.9510 2.0084 0.9243 0.6937 0.5554 1.2078 1.1717 3.8413 0.4371 0.5958 1.6065 0.9555 2.0800 2.3752 0.6840 2.5533 1.1754 0.6910 3.4675 0.7323 3.2149 2.8784 0.7913 0.7590 0.8077 1.1597 0.8447 0.7825 3.4302 3.2369 3.7860 1.4254 1.4254 1.8078 1.5062 2.0042 1.1910 1.0670 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