Gaussian 09 GINC-KIMIK2027 CBGUSER 000250289 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:16,17,14,12,22,10,18,11,20,19,13,23,6,5,15,21,7,8,9,4,2,3,1/CRV:5.3,7.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:45OO1O1O1CCCCCCCCC3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s5;s9s10;s6;s8;s12s13;s2s7;s8;s9;s8;s15;s13;s1s3s19;s18;s4s20s22;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31359.inp" -scrdir="/scratch/" chk=000250289.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 000250289 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 22 22 9 21 15 21 23 6 8 10 24 7 12 25 9 15 26 13 16 18 11 17 11 27 28 29 30 14 31 32 14 20 33 34 19 35 36 37 38 39 40 22 41 21 42 43 23 44 23 45 1.4719 1.3762 1.2059 1.2047 1.2138 1.5537 1.5651 1.5407 1.1201 1.5467 1.5392 1.117 1.5477 1.5169 1.1255 1.5289 1.5406 1.52 1.5336 1.5221 1.5294 1.108 1.1095 1.1098 1.1084 1.5312 1.1127 1.1067 1.5016 1.3412 1.1113 1.1103 1.515 1.0955 1.0983 1.0961 1.1007 1.0972 1.0952 1.334 1.0934 1.503 1.1177 1.1189 1.4787 1.0912 1.4895 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 8 8 10 5 5 5 7 7 12 6 6 6 9 9 15 5 5 5 13 13 16 1 1 1 7 7 11 5 5 5 11 11 27 9 9 9 10 10 29 6 6 6 14 14 31 8 8 14 12 12 12 13 13 33 2 2 7 8 8 8 35 35 36 9 9 9 38 38 39 8 8 22 15 15 15 21 21 42 13 13 23 1 1 3 18 18 23 4 4 20 1 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 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 21 8 10 24 10 24 24 7 12 25 12 25 25 9 15 26 15 26 26 13 16 18 16 18 18 7 11 17 11 17 17 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 14 20 20 13 33 34 33 34 34 7 19 19 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 21 42 43 42 43 43 23 44 44 3 19 19 23 45 45 20 22 22 121.3466 111.4527 110.7042 108.0244 111.7174 106.5884 108.1415 109.6502 110.1338 109.327 110.4207 108.5498 108.7259 111.1674 114.9927 107.7523 108.1249 107.6233 106.8618 108.5307 112.8611 108.6588 108.0327 111.8803 106.926 107.4756 102.3891 107.1405 110.9218 114.5905 113.3347 111.8708 110.2789 109.9939 109.8715 108.9855 105.6443 110.3598 109.6152 110.0886 111.1573 110.8105 104.6703 111.3089 109.8148 110.673 109.1987 109.7542 105.9406 115.6859 122.8439 121.4685 110.7809 110.458 109.5135 109.6773 111.3315 104.933 125.468 120.587 113.9425 111.9016 110.9391 111.7198 107.1071 107.4487 107.4818 110.5097 111.6358 113.4178 107.3022 106.4127 107.2302 124.1883 114.6615 121.1382 117.5764 109.4793 108.8727 109.0232 108.7228 102.0371 123.0476 122.6008 114.3507 115.9618 119.0795 124.9559 121.9876 123.0891 114.9231 122.6944 121.85 115.4539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 8 8 8 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 6 8 8 8 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 9 9 26 26 5 5 16 16 18 18 5 5 5 13 13 13 18 18 18 5 5 13 13 16 16 1 1 1 7 7 7 17 17 17 1 1 1 7 7 7 11 11 11 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 8 8 8 20 20 20 8 8 14 14 2 2 2 7 7 7 8 8 41 41 15 15 42 42 43 43 13 13 44 44 18 18 45 45 1 1 1 1 1 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 19 19 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 7 11 17 3 19 7 12 25 7 12 25 7 12 25 13 16 18 13 16 18 13 16 18 11 27 28 11 27 28 11 27 28 9 15 26 9 15 26 9 15 26 14 31 32 14 31 32 14 31 32 1 11 17 1 11 17 1 11 17 2 19 2 19 2 19 14 20 14 20 14 20 35 36 37 35 36 37 35 36 37 22 41 22 41 22 41 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 9 29 30 9 29 30 9 29 30 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 23 44 23 44 21 42 43 21 42 43 23 45 23 45 1 3 1 3 1 3 4 22 4 22 4 20 4 20 -43.1506 -160.0519 80.4666 -176.2232 4.3535 178.9846 57.2821 -62.1202 -56.0179 -177.7205 62.8772 62.2127 -59.4899 -178.8922 -53.8756 65.8365 -175.7486 -178.3054 -58.5934 59.8216 63.7668 -176.5212 -58.1062 56.8497 -65.7519 178.1212 -178.3028 59.0956 -57.0313 -61.3096 176.0888 59.9619 56.5955 179.8641 -61.1058 178.1258 -58.6056 60.4245 -62.7782 60.4905 179.5206 -56.9992 -178.0458 65.3405 -178.2427 60.7107 -55.903 62.7682 -58.2784 -174.892 -168.5066 -57.3346 72.5549 64.3742 175.5461 -54.5644 -50.7271 60.4449 -169.6656 6.2232 -174.3589 131.098 -49.4841 -113.3019 66.116 53.5703 -126.9029 -69.1154 110.4114 173.4534 -7.0199 65.3838 -175.0589 -55.1482 -174.6175 -55.0603 64.8504 -54.0378 65.5194 -174.5699 126.6818 -54.5687 6.8738 -174.3767 -111.2195 67.53 170.825 48.0765 -66.5445 56.4228 -66.3257 179.0533 -74.1268 163.1247 48.5037 50.351 169.6906 -69.0402 169.4778 -71.1826 50.0866 -61.832 57.5076 178.7768 -56.6651 65.1766 -178.8718 66.1681 -171.9901 -56.0385 -178.5177 -56.6759 59.2757 54.6786 -67.0544 177.8583 176.0852 54.3522 -60.7351 -68.19 170.077 54.9896 -54.5143 67.6759 -176.6375 125.9519 -111.858 3.8287 1.3428 -179.0133 -179.1572 0.4867 -169.0411 -43.9567 66.8176 11.5096 136.594 -112.6316 -0.9741 178.8492 -179.6463 0.177 13.0677 -166.2996 -112.2425 68.3902 137.2841 -42.0832 -175.4445 5.0125 4.8848 -174.6583 175.2464 -5.2063 -4.5903 174.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14845 LenP2D= 47970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00202 0.00248 0.00490 0.00518 0.00568 0.00638 0.00822 0.00892 0.01143 0.01276 0.01484 0.01635 0.01681 0.01758 0.02066 0.02144 0.02197 0.02616 0.03081 0.03199 0.03604 0.03790 0.04029 0.04114 0.04309 0.04336 0.04440 0.04670 0.04767 0.04789 0.04909 0.05082 0.05309 0.05324 0.05415 0.05469 0.05560 0.05564 0.05715 0.05767 0.06039 0.06392 0.06566 0.06630 0.07468 0.07715 0.07861 0.08092 0.08172 0.08295 0.08421 0.09059 0.10689 0.10797 0.11183 0.12001 0.12361 0.13210 0.13850 0.14690 0.15384 0.15696 0.15960 0.15975 0.16000 0.16006 0.16013 0.16036 0.16052 0.16309 0.16853 0.18319 0.19399 0.19837 0.21680 0.22203 0.22715 0.23295 0.24002 0.24904 0.24996 0.25259 0.25773 0.26657 0.27160 0.27878 0.28374 0.28558 0.28814 0.29068 0.29252 0.29908 0.30063 0.30424 0.30781 0.31110 0.31216 0.31350 0.31585 0.31676 0.31824 0.31924 0.32142 0.32472 0.32493 0.32577 0.32631 0.32723 0.32774 0.32950 0.33011 0.33624 0.33832 0.33903 0.34014 0.34140 0.34208 0.34306 0.34582 0.34690 0.34727 0.36925 0.48757 0.53812 0.57966 0.82622 0.97512 1.02420 RFO step: Lambda=-3.05782485D-07. 1 2 0.00096301 0.00000050 0.00000455 0.00000454 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 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1.86470 2.17549 2.12015 1.98605 1.93512 1.91694 1.95782 1.88005 1.88678 1.88470 1.90843 1.94095 1.95977 1.89220 1.88551 1.87490 2.17434 2.02559 2.08197 2.04665 1.92061 1.89239 1.90244 1.84704 1.84274 2.15216 2.10800 2.02296 2.08041 2.07175 2.13069 2.12172 2.12773 2.03368 2.13321 2.12546 2.02451 -0.74082 -2.77485 1.42156 -3.01279 0.15605 3.12450 0.98683 -1.08776 -0.91306 -3.05073 1.15787 1.12266 -1.01501 -3.08960 -0.94348 1.15004 -3.07800 3.11401 -1.07566 0.97949 1.07466 -3.11500 -1.05986 0.96603 -1.17506 3.05440 -3.09060 1.05149 -1.00223 -1.06821 3.07388 1.02016 0.92303 3.05063 -1.11867 3.06411 -1.09148 1.02240 -1.16741 0.96019 3.07407 -0.97220 -3.09160 1.13049 -3.11284 1.05094 -1.01015 1.12029 -0.99912 -3.06021 -2.93226 -0.95803 1.26191 1.13210 3.10633 -0.95691 -0.85366 1.12057 -2.94268 -0.12871 3.07099 2.07305 -1.01044 -2.25414 0.94555 0.95822 -2.13101 -1.15863 2.03533 3.06804 -0.02118 1.13076 -3.07663 -0.98055 -3.07902 -1.00323 1.09286 -0.96068 1.11511 -3.07199 2.11301 -1.08366 0.02759 3.11410 -2.06008 1.02643 3.00975 0.89661 -1.13363 0.98523 -1.12791 3.12504 -1.25029 2.91974 0.88951 1.00938 3.09842 -1.08323 3.11144 -1.08270 1.01883 -0.98063 1.10841 -3.07324 -1.01356 1.08459 -3.13773 1.13213 -3.05290 -0.99204 -3.12556 -1.02740 1.03346 0.94090 -1.17928 3.06877 3.06443 0.94425 -1.09088 -1.16294 3.00007 0.96493 -0.97336 1.12499 -3.10047 2.11641 -2.06842 -0.01070 0.00546 3.13332 -3.08105 0.04680 -2.62915 -0.44218 1.56528 0.45640 2.64337 -1.63235 -0.01749 3.11247 -3.10235 0.02761 0.00758 -3.10594 -2.18840 0.98127 2.12020 -0.99332 -3.13622 0.00696 0.01850 -3.12151 -3.14114 -0.00113 0.01149 -3.13168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.004955 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.658454e-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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 22 22 9 21 15 21 23 6 8 10 24 7 12 25 9 15 26 13 16 18 11 17 11 27 28 29 30 14 31 32 14 20 33 34 19 35 36 37 38 39 40 22 41 21 42 43 23 44 23 45 1.5146 1.4004 1.2577 1.2442 1.2761 1.5627 1.5973 1.551 1.1133 1.55 1.5495 1.1089 1.5684 1.527 1.1133 1.5319 1.5694 1.5192 1.537 1.5408 1.5449 1.1069 1.1041 1.1068 1.1051 1.5508 1.1027 1.1097 1.5136 1.3693 1.1091 1.1045 1.5262 1.1044 1.1038 1.1032 1.103 1.1032 1.1041 1.3626 1.0984 1.5391 1.1044 1.1093 1.4773 1.0972 1.4835 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 9 6 6 6 8 8 10 5 5 5 7 7 12 6 6 6 9 9 15 5 5 5 13 13 16 1 1 1 7 7 11 5 5 5 11 11 27 9 9 9 10 10 29 6 6 6 14 14 31 8 8 14 12 12 12 13 13 33 2 2 7 8 8 8 35 35 36 9 9 9 38 38 39 8 8 22 15 15 15 21 21 42 13 13 23 1 1 3 18 18 23 4 4 20 1 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 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 21 8 10 24 10 24 24 7 12 25 12 25 25 9 15 26 15 26 26 13 16 18 16 18 18 7 11 17 11 17 17 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 14 20 20 13 33 34 33 34 34 7 19 19 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 21 42 43 42 43 43 23 44 44 3 19 19 23 45 45 20 22 22 120.899 111.7279 111.6411 106.8441 113.7586 105.3183 106.9837 110.5793 110.5987 109.6058 110.2983 107.7629 107.9109 113.6192 115.2197 108.9165 105.521 105.2676 107.6913 107.4867 111.537 109.8799 109.4291 112.1569 106.4037 108.6306 104.161 107.2962 109.434 114.1631 112.5801 111.3471 110.5309 110.1698 110.0757 107.8772 106.6983 111.5949 108.375 109.1067 109.8393 110.6628 107.1314 111.5204 109.8076 109.1175 109.3976 109.0065 107.9147 116.1488 122.3765 121.405 110.5346 108.5259 110.0869 110.6178 110.1571 106.8376 124.6601 121.468 113.7886 110.8746 109.8367 112.1715 107.7181 108.1048 107.985 109.3438 111.2028 112.2818 108.4202 108.0355 107.4279 124.5778 116.0643 119.2853 117.2537 110.0437 108.4258 108.9967 105.8285 105.5991 123.308 120.7743 115.9134 119.1981 118.7074 122.0744 121.5649 121.9039 116.5282 122.223 121.7788 115.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 21 21 21 9 9 8 8 8 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 6 8 8 8 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 9 9 26 26 5 5 16 16 18 18 5 5 5 13 13 13 18 18 18 5 5 13 13 16 16 1 1 1 7 7 7 17 17 17 1 1 1 7 7 7 11 11 11 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 8 8 8 20 20 20 8 8 14 14 2 2 2 7 7 7 8 8 41 41 15 15 42 42 43 43 13 13 44 44 18 18 45 1 1 1 1 1 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 9 9 9 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 19 19 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 7 11 17 3 19 7 12 25 7 12 25 7 12 25 13 16 18 13 16 18 13 16 18 11 27 28 11 27 28 11 27 28 9 15 26 9 15 26 9 15 26 14 31 32 14 31 32 14 31 32 1 11 17 1 11 17 1 11 17 2 19 2 19 2 19 14 20 14 20 14 20 35 36 37 35 36 37 35 36 37 22 41 22 41 22 41 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 9 29 30 9 29 30 9 29 30 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 23 44 23 44 21 42 43 21 42 43 23 45 23 45 1 3 1 3 1 3 4 22 4 22 4 20 4 -42.5004 -159.0638 81.3764 -172.5811 9.0196 179.0424 56.5641 -62.2938 -52.2975 -174.7758 66.3663 64.3474 -58.1309 -176.9888 -54.0819 65.8698 -176.3847 178.3879 -61.6604 56.0852 61.5494 -178.4989 -60.7533 55.391 -67.2865 175.0402 -177.0339 60.2886 -57.3848 -61.1692 176.1534 58.48 52.8089 174.7324 -64.1705 175.4626 -62.614 58.4832 -66.9691 54.9543 176.0515 -55.7074 -177.1392 64.7698 -178.3497 60.2185 -57.8725 64.1734 -57.2584 -175.3494 -167.9476 -54.8237 72.3739 64.8888 178.0127 -54.7897 -48.8605 64.2635 -168.539 -7.3941 175.8945 118.7937 -57.9177 -129.1545 54.1341 54.8878 -122.1119 -66.3945 116.6058 175.7679 -1.2319 64.785 -176.2791 -56.1823 -176.4151 -57.4793 62.6175 -55.0343 63.9016 -176.0016 121.0861 -62.0456 1.5976 178.4659 -118.0248 58.8435 172.4374 51.3668 -64.964 56.4353 -64.6353 179.0338 -71.6493 167.2801 50.9493 57.8399 177.5353 -62.058 178.2662 -62.0383 58.3683 -56.1765 63.5189 -176.0744 -58.1045 62.1098 -179.8076 64.8342 -174.9515 -56.8689 -179.1051 -58.8908 59.1918 53.8968 -67.576 175.8203 175.5665 54.0936 -62.5101 -66.6455 171.8817 55.278 -55.737 64.4906 -177.6191 121.2943 -118.4782 -0.5879 0.3139 179.5278 -176.5305 2.6834 -150.6279 -25.3389 89.7015 26.2008 151.4899 -93.4698 -1.0003 178.3432 -177.7747 1.5687 0.3566 -177.9943 -125.4519 56.1972 121.3941 -56.9569 -179.6693 0.4175 1.0816 -178.8316 -179.9982 -0.0845 0.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2008999999998 AuxInfo=1/0/N:16,17,14,12,22,10,18,11,20,19,13,23,6,5,15,21,7,8,9,4,2,3,1/CRV:5.3,7.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:45OO1O1O1CCCCCCCCC3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s5;s9s10;s6;s8;s12s13;s2s7;s8;s9;s8;s15;s13;s1s3s19;s18;s4s20s22;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068648 0.000000 2.190166 4.741974 0.000000 9.382434 8.786473 11.153011 0.000000 4.214686 4.427394 6.187006 5.351642 0.000000 3.809768 2.903479 5.537776 6.312051 1.553708 0.000000 2.435230 2.424498 3.998940 7.546683 2.534297 1.546735 0.000000 5.748503 5.391067 7.731111 4.188475 1.565097 2.577256 3.935660 0.000000 1.471938 3.508215 3.549081 8.289630 2.967428 2.552790 1.547733 4.427699 0.000000 3.723512 5.085907 5.886873 6.364904 1.540739 2.545693 2.951104 2.570600 2.514580 0.000000 2.342458 4.836341 4.499249 7.591103 2.543356 2.990848 2.538216 3.935524 1.533585 1.529430 0.000000 4.958441 2.935072 6.349888 5.864833 2.535673 1.539234 2.534363 2.998127 3.912718 3.903302 4.397674 0.000000 6.514368 5.320738 8.276320 3.579002 2.511578 2.929387 4.353529 1.528897 5.272111 3.894695 5.054789 2.496209 0.000000 6.288120 4.204230 7.829059 4.846936 2.969104 2.535116 3.900616 2.565661 5.086924 4.409965 5.313537 1.531210 1.501629 0.000000 2.891106 1.205934 3.705835 8.687684 3.924218 2.583799 1.516913 5.158184 2.481378 4.369884 3.852131 3.054303 5.331294 4.488941 0.000000 6.279000 5.643455 8.316661 5.054440 2.587776 3.144661 4.550796 1.540629 4.832752 3.069157 4.497297 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3.370040 2.157254 2.770051 2.741198 2.706180 3.286975 4.242906 3.536527 4.504636 2.737432 5.227975 3.481442 5.250287 3.521165 3.896515 0.000000 4.290542 2.767890 6.064576 6.890647 2.198788 1.108923 2.163563 2.869293 2.885622 2.871604 3.437574 2.165061 3.330674 2.813758 2.791837 2.831551 2.989646 4.274293 4.239236 4.690046 4.820952 5.401188 5.651061 3.089590 0.000000 2.585815 3.200033 3.989582 7.334567 2.821261 2.181920 1.113283 4.287794 2.149188 3.339654 2.744695 2.759693 4.528207 4.194803 2.145738 5.195673 3.507240 5.239524 2.737616 5.493631 2.916513 6.097173 6.273325 2.596757 3.082622 0.000000 4.214826 5.069410 6.462093 6.937978 2.198867 2.889532 3.400453 2.894824 2.839446 1.106913 2.187716 4.325996 4.283255 4.713802 4.587233 2.825183 2.883862 3.410991 5.576842 5.409779 5.372483 4.761217 5.695624 3.088394 2.744782 4.045497 0.000000 4.559474 6.125493 6.807879 6.074427 2.192172 3.531822 3.960362 2.865277 3.485665 1.104136 2.157135 4.739707 4.245288 5.081131 5.416562 3.507455 4.140109 2.682614 6.252873 5.035637 5.831914 3.835214 4.949132 2.479431 3.885538 4.143423 1.773899 0.000000 2.534819 5.215579 4.576896 7.330733 2.817725 3.377630 2.785137 4.290072 2.158636 2.184584 1.106783 4.529084 5.192942 5.536458 4.136386 5.193913 3.490061 4.594713 4.468379 6.040120 3.751523 5.548165 6.270816 2.571361 4.078414 2.529876 3.100564 2.482534 0.000000 2.664356 5.577857 4.833946 8.355745 3.520075 4.022655 3.496549 4.821633 2.166919 2.193870 1.105130 5.473146 6.031691 6.369711 4.626643 5.238415 2.728429 5.093569 4.931525 7.031681 4.059287 6.258811 7.215371 3.777035 4.287330 3.744405 2.516653 2.496157 1.779569 0.000000 5.212636 2.420479 6.344056 6.850724 3.516046 2.185105 2.783385 4.029076 4.274467 4.751339 5.033758 1.102652 3.467464 2.181016 2.758041 4.494712 4.819462 5.457980 4.117292 4.505842 5.205319 6.164875 5.824297 3.761774 2.476291 3.110004 5.014552 5.652000 5.219447 6.064650 0.000000 5.040924 3.707518 6.335353 5.660410 2.827831 2.181460 2.756308 3.443993 4.204138 4.221989 4.510737 1.109744 2.810728 2.181202 3.432377 4.496981 5.216978 4.579140 4.551195 3.572691 5.258786 5.082891 4.707208 2.549563 3.082004 2.504808 4.842845 4.891128 4.359803 5.614952 1.788902 0.000000 6.707089 4.266184 8.304420 5.596639 3.439179 2.852409 4.267253 2.896824 5.388850 4.728288 5.684206 2.174439 2.168744 1.109082 4.706672 2.847911 5.638577 4.301265 6.213268 3.233101 7.082018 4.919707 4.545183 4.013507 2.652324 4.775619 4.714129 5.414383 6.064201 6.626588 2.460718 3.085467 0.000000 7.203829 4.904406 8.605096 4.898647 3.980578 3.518427 4.728002 3.523690 6.087149 5.498412 6.311372 2.191257 2.159448 1.104499 5.191489 4.118746 6.702037 4.688653 6.552592 2.611143 7.459157 4.908349 4.087278 4.075829 3.827136 4.845727 5.804356 6.062626 6.388822 7.362608 2.536762 2.487658 1.777536 0.000000 6.304066 5.965380 8.482966 5.940748 2.909511 3.637434 4.832834 2.217695 4.825178 2.871468 4.322545 4.544175 3.498699 4.154717 5.882262 1.104419 4.723767 2.680802 7.174866 4.491511 7.310715 3.899902 4.735044 3.878324 3.226110 5.496933 2.267162 3.087804 5.044703 4.753221 5.272599 5.254036 3.871951 5.177735 0.000000 7.524018 6.424750 9.596208 4.958823 3.573100 4.138182 5.610710 2.203888 6.034673 4.184377 5.657694 4.443118 2.751753 3.471364 6.553382 1.103757 6.077012 2.738939 7.988782 3.485823 8.377907 3.483488 3.860292 4.359124 3.798265 6.175076 3.855757 4.371013 6.203431 6.279579 5.154881 5.159734 3.094405 4.270881 1.783253 0.000000 6.201969 4.742751 8.154168 6.048284 2.859664 2.830209 4.226089 2.233192 4.699966 3.489952 4.712995 3.358850 2.828399 2.856194 4.961172 1.103236 4.583674 3.459699 6.416497 4.051927 6.918693 4.516769 4.831532 3.864665 2.179458 4.989340 3.039730 4.110182 5.398082 5.398181 3.869700 4.293214 2.272711 3.857043 1.787217 1.785325 0.000000 2.669285 4.553675 4.377023 9.852996 4.540563 4.249151 3.549804 5.763203 2.171729 3.550696 2.772060 5.714215 6.840416 6.706506 3.914555 5.651918 1.102956 6.507415 4.142777 8.090269 3.563331 7.815784 8.612429 5.169010 3.991224 4.304111 3.196162 4.328637 3.712370 2.479809 5.905059 6.186131 6.629439 7.716019 5.186017 6.715991 5.354201 0.000000 3.440076 3.631615 5.309071 8.693734 3.482560 3.005059 2.896776 4.448875 2.195632 2.895017 2.858477 4.433300 5.438677 5.210083 3.337731 4.112140 1.103244 5.434592 4.202164 6.760188 4.214522 6.759748 7.422831 4.366522 2.423829 3.909861 2.294108 3.873961 3.892241 3.105069 4.626725 5.135284 4.978243 6.245660 3.797701 5.152032 3.651130 1.789597 0.000000 2.749052 2.975094 3.983258 9.910488 4.590145 3.700484 2.885397 5.801004 2.209753 4.173672 3.528574 4.901840 6.543728 6.021283 2.588117 5.669917 1.104056 6.884340 2.928218 7.861304 3.001242 8.147141 8.666069 5.238517 3.322335 3.810783 3.885897 5.186819 4.336245 3.745702 4.781507 5.472221 5.865214 6.921866 5.509114 6.712833 5.074747 1.785913 1.779244 0.000000 6.539404 7.210816 8.765883 4.536408 2.883934 4.354474 5.355816 2.231738 5.307557 2.782324 4.197058 5.120767 3.526874 4.798027 6.766647 2.771488 5.815357 1.098374 7.865217 3.947017 7.709513 2.127742 3.478344 3.183327 4.585292 5.552670 3.015474 2.140248 4.435927 4.614315 6.139423 5.339320 5.073740 5.663182 2.515116 3.133753 3.788914 6.138950 5.241741 6.785202 0.000000 3.270818 2.603038 2.743525 10.858153 5.984712 4.734206 3.454008 7.325307 3.679841 6.095083 5.173718 5.226772 7.555868 6.671317 2.168990 7.601707 3.773279 8.531502 1.104399 8.722680 2.166798 9.576933 9.739149 6.212613 4.802524 3.798587 6.233762 7.103322 5.429959 5.653611 4.705556 5.431208 6.759408 7.223835 7.774311 8.599932 6.932714 4.409746 4.529984 2.979333 8.707090 0.000000 3.214831 2.943637 2.699126 9.961486 5.549754 4.412443 3.074385 6.931203 3.721887 5.910850 4.979584 4.609386 6.966483 6.146730 2.151800 7.554034 4.460656 8.053338 1.109306 7.959703 2.128534 8.924359 8.947859 5.471348 4.867712 2.892702 6.344388 6.821087 4.890267 5.657586 4.203444 4.462524 6.512448 6.558082 7.862633 8.526335 7.030403 5.176563 5.190201 4.024819 8.357580 1.763275 0.000000 8.354469 6.960725 9.973890 2.638906 4.489063 4.832934 6.099883 3.545385 7.234781 5.919471 6.957872 3.889525 2.148608 2.742292 6.974006 4.478416 8.034630 3.944903 8.255323 1.097228 8.866369 3.489996 2.191575 4.283709 5.318418 5.992845 6.382027 6.065563 6.849389 7.945091 4.636383 3.770323 3.482396 2.368707 5.460916 4.306167 4.786759 8.906194 7.542753 8.511727 5.042932 9.084186 8.230937 0.000000 8.413517 8.853875 10.498154 2.647245 4.536811 5.943832 7.028408 3.552628 7.304544 4.949077 6.200463 6.158980 3.980703 5.492699 8.438202 4.419344 8.055678 2.153462 9.545585 3.492541 9.481015 1.096274 2.203496 4.350713 6.383630 6.946242 5.403630 4.274671 6.093512 6.731199 7.236804 6.090455 6.000305 5.975291 4.586691 4.284214 5.451416 8.468469 7.538422 8.967612 2.479538 10.482195 9.814241 4.375511 0.000000 0.5909059 0.1452160 0.1348420 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= 263 263 264 264 264 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14791 LenP2D= 47681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.52D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1036.24061775179 -1036.26740154330 -0.026783791511 -1033.90834586931 2.359055673988 -1036.54948093139 -2.641135062075 -1036.60127708111 -0.051796149722 -1036.51504593186 0.086231149244 -1036.73517993523 -0.220134003362 -1036.74649265909 -0.011312723864 -1036.74693970324 -0.000447044151 -1036.74725673270 -0.000317029463 -1036.74726564095 -0.000008908246 -1036.74821085457 -0.000945213616 -1036.74727648128 0.000934373290 -1036.74829713233 -0.001020651055 -1036.74835694744 -0.000059815105 -1036.74835810201 -0.000001154578 -1036.74835869010 -0.000000588082 -1036.74835870829 -0.000000018199 -1036.74835871348 -0.000000005187 -1036.74835871427 -0.000000000789 -1036.74835871446 -0.000000000184 -1036.74835871450 -0.000000000048 -1036.74835871 22 1.032880388444e+03 -6.474778156695e+03 2.375968662653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.64979181e-01 1.79324049e-01 1.47006661e+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 8 8 8 8 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 -0.001241264 0.013252338 -0.001368558 -0.013422564 -0.066709302 0.038773566 0.060266838 0.008373320 -0.035709025 -0.078047925 -0.011134806 -0.035832188 0.004009322 0.001935485 0.001145206 0.002140544 -0.003514407 -0.003508909 -0.014614891 0.002085800 -0.000540809 -0.011096751 -0.000701506 -0.010976000 0.000057247 0.005204411 -0.008412910 -0.005057606 0.009513098 -0.000052461 -0.001794492 0.005423142 0.000488715 0.008781337 -0.012912355 0.004841625 0.015754348 0.000399607 0.010198473 -0.005202692 -0.010904016 0.002136766 0.013345838 0.054855531 -0.032175424 0.000896507 -0.000242488 0.009884394 -0.001637459 0.003664956 0.010620181 0.022529042 0.000572196 0.011665321 0.014701683 -0.016300935 0.000816481 -0.020820294 0.001291399 -0.011290424 -0.031225947 -0.006081036 0.017564675 -0.021740737 -0.003240682 -0.011776139 0.070562370 0.011815833 0.031885919 0.001258243 -0.000728491 0.004660621 -0.000214892 -0.000713288 -0.005084363 0.002446626 0.002074740 0.006489749 0.000418530 -0.000817946 -0.000693580 0.004288638 -0.001497351 0.000089910 -0.000442571 -0.004602146 0.001608265 0.000960357 -0.002832107 0.002184858 -0.004453845 0.005606490 -0.000930430 -0.001230990 0.003343067 -0.001963153 0.003363247 0.000969166 -0.000492063 -0.001121312 0.003968542 -0.000213412 0.001111008 0.005519209 0.001621613 -0.003631110 -0.000822770 -0.000264173 0.002953280 -0.003356991 0.002868184 -0.000288556 0.002928151 -0.002270722 -0.003127390 -0.000705556 0.002762430 0.002759717 -0.006274141 0.000150304 -0.002971814 0.003178496 0.000898884 -0.004996790 0.002691245 -0.002265331 -0.002985170 0.006097973 0.002555903 0.000454198 -0.004962327 0.000149871 -0.001691858 0.004290451 -0.000241840 0.078047925 0.016126274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.76976447316 -1036.76982591385 -0.000061440692 -1036.76982306631 0.000002847540 -1036.77073531235 -0.000912246037 -1036.77073591703 -0.000000604681 -1036.77073322713 0.000002689898 -1036.77073699764 -0.000003770510 -1036.77073712314 -0.000000125496 -1036.77073712695 -0.000000003809 -1036.77073712755 -0.000000000604 -1036.77073712783 -0.000000000274 -1036.77073712786 -0.000000000035 -1036.77073712785 0.000000000009 -1036.77073713 13 1.031675174081e+03 -6.424984676930e+03 2.351740153085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.819303 -18.788541 -18.772729 -18.741682 -10.050388 -10.022533 -10.005042 -9.980112 -9.952188 -9.947626 -9.946397 -9.939762 -9.936952 -9.934274 -9.932422 -9.923624 -9.922741 -9.918744 -9.918002 -9.917505 -9.913978 -9.913482 -9.911984 -1.019570 -0.985109 -0.950953 -0.931616 -0.817607 -0.789792 -0.749525 -0.742889 -0.728923 -0.709000 -0.694802 -0.674731 -0.654036 -0.623884 -0.611208 -0.582159 -0.572445 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22.533689 22.537542 22.571175 22.590682 22.606053 22.616837 22.621793 22.635101 22.659915 22.666921 22.680469 22.688541 22.725738 22.754434 22.764054 41.503863 41.529948 41.561055 41.568497 29.114848 29.116502 29.116761 29.117500 15.957405 15.955056 15.960315 15.956245 15.957708 15.954504 15.953383 15.954638 15.958176 15.957097 15.954074 15.955896 15.956519 15.953696 15.954943 15.955900 15.955966 15.956672 15.952822 2.481286 2.642339 2.715948 2.607775 1.363178 1.515443 1.467408 1.527188 1.539609 1.526789 1.509530 1.529099 1.429932 1.517269 1.479285 1.536174 1.632795 1.439531 1.771266 1.431290 1.301214 1.385601 1.316967 1.055044 1.230566 1.185405 1.181318 1.236998 1.246257 1.256547 1.464826 1.369776 1.334496 1.805861 1.466979 1.730300 1.433022 1.167475 1.436818 1.297879 1.310097 1.446020 1.519956 1.426438 1.439796 1.357239 1.804083 1.451571 1.605786 1.480958 1.365175 1.366538 1.704100 1.494910 1.654113 2.309758 1.259722 2.260628 1.663636 2.362298 2.361654 1.858359 2.071931 2.219464 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2.413727 2.594203 2.650412 2.721451 2.638548 2.736040 2.638581 2.826117 2.805508 2.770385 2.906951 2.858641 2.944150 2.730944 2.995888 2.989372 3.016246 2.990441 2.936772 3.058023 2.901238 2.898781 2.746544 2.886582 2.942549 2.782430 2.737096 2.751270 2.722919 2.776152 2.834353 2.781197 2.785917 2.908105 2.749542 2.858417 2.896897 2.920794 2.850399 2.850470 2.816617 2.979917 2.925372 2.863925 3.091235 2.999822 3.007840 3.370873 3.443163 4.883730 5.173164 5.186033 5.414648 57.414942 57.410234 57.405654 57.414809 57.399288 57.409962 57.402294 57.409222 57.395252 57.382052 57.396491 57.405207 57.381410 57.373156 57.404485 57.403159 57.399072 57.406525 57.393660 105.847656 105.842336 105.839176 105.842409 1.031675174080D+03 PT8215.299S 2018-02-10T17:49:25.000+01:00 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 O O O O 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 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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 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0.20864 0.49658 0.22113 0.51085 0.22441 0.51023 0.23424 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 O O O O 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 -0.237087 -0.181364 -0.205064 -0.247498 -0.109962 -0.111837 -0.295033 0.121670 0.347758 -0.502546 -0.509821 -0.474694 0.569462 -0.660976 0.127131 -0.779471 -0.754765 -0.172463 -0.637453 -0.640821 0.199105 -0.410776 0.180808 0.233522 0.244963 0.274673 0.224193 0.226643 0.232923 0.236374 0.268378 0.213849 0.228886 0.241430 0.224978 0.251391 0.228601 0.250404 0.234498 0.241198 0.234770 0.291466 0.282287 0.264741 0.255527 0.00000 4.74590051e-01 2.51614399e-01 1.46595082e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2063 0.6395 3.7261 3.9683 -197.7541 -132.8547 -140.0564 -8.4921 -5.6451 9.1271 -40.8657 24.0337 16.8320 -8.4921 -5.6451 9.1271 89.0641 12.4819 -6.2878 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-0.000056067 0.000043642 -0.000038473 -0.000050311 0.000079755 0.000055875 0.000044365 -0.000011322 0.000032414 0.000090183 -0.000039942 -0.000129029 0.000053959 0.000050217 0.000039600 -0.000129060 0.000010584 -0.000046736 0.000007288 0.000007665 0.000011963 0.000011875 0.000003665 -0.000016434 -0.000007641 0.000007088 0.000044610 0.000016373 -0.000001658 0.000002904 0.000023763 -0.000002390 -0.000003067 0.000013680 -0.000005509 0.000003161 0.000024178 -0.000001774 -0.000001502 0.000017574 -0.000028099 0.000001423 -0.000008503 0.000000014 -0.000003982 0.000004760 0.000008162 0.000002217 -0.000009375 0.000009447 0.000001150 0.000014690 0.000009979 0.000007324 -0.000000328 0.000011555 0.000002950 0.000009550 0.000003069 0.000011636 0.000017342 -0.000002388 0.000003005 0.000002923 -0.000004389 0.000021321 0.000010200 -0.000019455 0.000008243 0.000005394 -0.000006088 0.000023581 0.000013474 -0.000049161 -0.000022756 -0.000000077 -0.000030432 -0.000012475 -0.000026413 0.000012974 -0.000000036 -0.000014264 0.000015588 0.000003058 292.2008999999998 AuxInfo=1/0/N:16,17,14,12,22,10,18,11,20,19,13,23,6,5,15,21,7,8,9,4,2,3,1/CRV:5.3,7.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:45OO1O1O1CCCCCCCCC3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s5;s9s10;s6;s8;s12s13;s2s7;s8;s9;s8;s15;s13;s1s3s19;s18;s4s20s22;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250289 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:16,17,14,12,22,10,18,11,20,19,13,23,6,5,15,21,7,8,9,4,2,3,1/CRV:5.3,7.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:45OO1O1O1CCCCCCCCC3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s5;s9s10;s6;s8;s12s13;s2s7;s8;s9;s8;s15;s13;s1s3s19;s18;s4s20s22;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32230.inp" -scrdir="/scratch/" chk=000250289-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 000250289 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000046 0.030200 0.007610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.481653e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.7985909809 274 640 274 84 84 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 45 45 45 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 0 292.2008999999998 AuxInfo=1/0/N:16,17,14,12,22,10,18,11,20,19,13,23,6,5,15,21,7,8,9,4,2,3,1/CRV:5.3,7.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:45OO1O1O1CCCCCCCCC3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s5;s9s10;s6;s8;s12s13;s2s7;s8;s9;s8;s15;s13;s1s3s19;s18;s4s20s22;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085414 0.000000 2.282384 4.811049 0.000000 9.400358 8.969329 11.233834 0.000000 4.317596 4.461829 6.376209 5.375027 0.000000 3.900041 2.930012 5.678847 6.350971 1.562696 0.000000 2.504391 2.469408 4.132992 7.546501 2.558781 1.550010 0.000000 5.890741 5.433145 7.947779 4.277488 1.597298 2.615623 3.987090 0.000000 1.514633 3.456332 3.664110 8.316641 3.017307 2.609715 1.568441 4.523443 0.000000 3.812355 5.044151 6.069459 6.400775 1.550984 2.575900 2.967343 2.636874 2.548905 0.000000 2.407368 4.793872 4.669249 7.558307 2.556728 3.006745 2.535036 4.001230 1.536965 1.544932 0.000000 5.029325 3.119081 6.459336 5.894607 2.558655 1.549489 2.543581 3.036311 3.964493 3.940591 4.404472 0.000000 6.613403 5.438560 8.437968 3.662236 2.523568 2.950023 4.379527 1.531853 5.340352 3.935964 5.076829 2.518539 0.000000 6.391784 4.348040 7.968186 4.927297 2.993710 2.563014 3.929725 2.584835 5.169528 4.468278 5.349151 1.550842 1.513639 0.000000 2.913496 1.257747 3.770171 8.740338 3.954182 2.598285 1.526961 5.211282 2.464418 4.372343 3.836667 3.109813 5.387776 4.551960 0.000000 6.428648 5.552710 8.515061 5.287234 2.618223 3.174755 4.584930 1.569450 4.935622 3.163763 4.595987 3.755188 2.531639 3.135271 5.577486 0.000000 2.460869 3.506035 4.249092 9.193554 3.831354 3.276796 2.610079 5.070237 1.540800 3.174203 2.560263 4.687527 5.997269 5.719861 2.925093 4.999911 0.000000 6.643526 6.843370 8.785312 3.643290 2.551389 3.941701 5.108874 1.519179 5.383828 3.048577 4.457508 4.407476 2.531763 3.914335 6.478321 2.473405 6.009603 0.000000 2.529908 2.432181 2.439390 9.922793 5.114465 3.959850 2.557557 6.521892 2.925340 5.284613 4.337780 4.475260 6.752960 5.982110 1.526239 6.974492 3.432427 7.663616 0.000000 7.693274 6.657847 9.471345 2.412691 3.614826 4.214405 5.537163 2.543254 6.510030 4.957905 6.094272 3.594146 1.369341 2.515212 6.571946 3.581832 7.284191 2.849223 7.868243 0.000000 1.400406 3.730856 1.244234 10.188905 5.223132 4.454249 2.915270 6.772249 2.536481 5.003871 3.717654 5.289920 7.262182 6.777851 2.617153 7.302094 3.213137 7.686013 1.539070 8.344032 0.000000 7.724544 7.842065 9.784342 2.413109 3.646388 4.961715 6.132547 2.552285 6.551193 4.302734 5.600889 5.097440 2.885737 4.397329 7.489873 3.549188 7.297501 1.362596 8.660861 2.510874 8.717419 0.000000 8.274824 7.835640 10.172896 1.276070 4.145671 5.147207 6.390377 3.001442 7.125347 5.193745 6.402940 4.824981 2.505829 3.897975 7.605032 4.066634 7.944975 2.484706 8.825634 1.477285 9.090244 1.483511 0.000000 4.389430 4.910040 6.314241 5.012481 1.113304 2.165576 2.794252 2.174945 3.370040 2.157254 2.770050 2.741198 2.706180 3.286976 4.242906 3.536528 4.504636 2.737433 5.227975 3.481443 5.250287 3.521165 3.896516 0.000000 4.290542 2.767889 6.064576 6.890648 2.198789 1.108923 2.163563 2.869294 2.885622 2.871604 3.437574 2.165062 3.330674 2.813758 2.791837 2.831551 2.989646 4.274293 4.239236 4.690047 4.820952 5.401188 5.651062 3.089591 0.000000 2.585815 3.200033 3.989583 7.334567 2.821262 2.181920 1.113283 4.287795 2.149189 3.339654 2.744695 2.759693 4.528206 4.194803 2.145739 5.195673 3.507240 5.239525 2.737616 5.493631 2.916513 6.097173 6.273325 2.596757 3.082622 0.000000 4.214826 5.069409 6.462093 6.937978 2.198866 2.889532 3.400453 2.894824 2.839447 1.106913 2.187715 4.325996 4.283255 4.713802 4.587233 2.825183 2.883862 3.410991 5.576842 5.409778 5.372483 4.761217 5.695624 3.088393 2.744782 4.045497 0.000000 4.559474 6.125493 6.807879 6.074427 2.192171 3.531823 3.960362 2.865277 3.485665 1.104136 2.157135 4.739707 4.245287 5.081131 5.416562 3.507455 4.140110 2.682614 6.252873 5.035637 5.831914 3.835214 4.949131 2.479430 3.885539 4.143423 1.773900 0.000000 2.534819 5.215578 4.576896 7.330733 2.817724 3.377630 2.785136 4.290072 2.158636 2.184584 1.106783 4.529084 5.192942 5.536458 4.136386 5.193913 3.490061 4.594713 4.468379 6.040120 3.751523 5.548165 6.270816 2.571360 4.078414 2.529877 3.100563 2.482533 0.000000 2.664356 5.577857 4.833946 8.355746 3.520074 4.022655 3.496549 4.821633 2.166919 2.193870 1.105130 5.473146 6.031690 6.369711 4.626644 5.238415 2.728429 5.093569 4.931525 7.031681 4.059287 6.258811 7.215370 3.777034 4.287330 3.744405 2.516653 2.496157 1.779568 0.000000 5.212635 2.420479 6.344056 6.850725 3.516047 2.185105 2.783385 4.029077 4.274467 4.751339 5.033757 1.102651 3.467465 2.181016 2.758041 4.494713 4.819461 5.457980 4.117291 4.505842 5.205319 6.164876 5.824298 3.761774 2.476291 3.110004 5.014551 5.652000 5.219446 6.064649 0.000000 5.040924 3.707517 6.335354 5.660410 2.827830 2.181460 2.756308 3.443993 4.204137 4.221989 4.510736 1.109744 2.810728 2.181201 3.432378 4.496981 5.216978 4.579140 4.551195 3.572692 5.258786 5.082891 4.707208 2.549563 3.082005 2.504807 4.842844 4.891127 4.359802 5.614952 1.788902 0.000000 6.707089 4.266184 8.304420 5.596640 3.439180 2.852409 4.267254 2.896825 5.388851 4.728288 5.684206 2.174438 2.168745 1.109083 4.706672 2.847911 5.638577 4.301265 6.213268 3.233102 7.082017 4.919708 4.545183 4.013507 2.652324 4.775619 4.714129 5.414383 6.064201 6.626588 2.460718 3.085467 0.000000 7.203829 4.904407 8.605097 4.898647 3.980578 3.518427 4.728002 3.523691 6.087150 5.498413 6.311372 2.191257 2.159448 1.104498 5.191489 4.118746 6.702037 4.688653 6.552593 2.611143 7.459157 4.908348 4.087278 4.075830 3.827137 4.845728 5.804355 6.062626 6.388822 7.362608 2.536763 2.487658 1.777536 0.000000 6.304066 5.965380 8.482967 5.940748 2.909511 3.637434 4.832834 2.217694 4.825178 2.871468 4.322545 4.544175 3.498698 4.154717 5.882263 1.104419 4.723767 2.680802 7.174866 4.491510 7.310715 3.899902 4.735043 3.878324 3.226110 5.496933 2.267162 3.087804 5.044703 4.753220 5.272600 5.254035 3.871952 5.177735 0.000000 7.524018 6.424750 9.596208 4.958823 3.573100 4.138182 5.610710 2.203888 6.034674 4.184378 5.657693 4.443118 2.751753 3.471364 6.553382 1.103757 6.077011 2.738939 7.988782 3.485823 8.377907 3.483488 3.860292 4.359124 3.798266 6.175076 3.855757 4.371014 6.203431 6.279579 5.154881 5.159733 3.094405 4.270880 1.783253 0.000000 6.201969 4.742750 8.154168 6.048284 2.859663 2.830209 4.226089 2.233192 4.699966 3.489952 4.712994 3.358849 2.828398 2.856194 4.961172 1.103235 4.583673 3.459698 6.416497 4.051927 6.918692 4.516769 4.831531 3.864664 2.179458 4.989340 3.039730 4.110182 5.398081 5.398180 3.869700 4.293213 2.272711 3.857043 1.787217 1.785325 0.000000 2.669284 4.553675 4.377022 9.852996 4.540563 4.249151 3.549803 5.763204 2.171728 3.550697 2.772060 5.714214 6.840415 6.706507 3.914555 5.651918 1.102956 6.507415 4.142777 8.090269 3.563330 7.815785 8.612429 5.169009 3.991223 4.304111 3.196163 4.328638 3.712370 2.479809 5.905058 6.186130 6.629440 7.716019 5.186018 6.715991 5.354201 0.000000 3.440075 3.631615 5.309071 8.693735 3.482560 3.005059 2.896776 4.448876 2.195632 2.895018 2.858476 4.433299 5.438676 5.210084 3.337731 4.112141 1.103244 5.434593 4.202163 6.760188 4.214522 6.759749 7.422831 4.366522 2.423828 3.909861 2.294108 3.873961 3.892240 3.105069 4.626724 5.135284 4.978243 6.245660 3.797702 5.152032 3.651130 1.789597 0.000000 2.749051 2.975093 3.983258 9.910488 4.590145 3.700483 2.885396 5.801004 2.209752 4.173671 3.528573 4.901839 6.543727 6.021283 2.588116 5.669917 1.104055 6.884340 2.928218 7.861304 3.001242 8.147141 8.666069 5.238517 3.322334 3.810783 3.885896 5.186818 4.336244 3.745701 4.781507 5.472220 5.865214 6.921866 5.509113 6.712833 5.074747 1.785912 1.779244 0.000000 6.539404 7.210816 8.765883 4.536409 2.883934 4.354475 5.355816 2.231737 5.307557 2.782325 4.197058 5.120768 3.526874 4.798028 6.766647 2.771489 5.815357 1.098374 7.865218 3.947016 7.709513 2.127742 3.478344 3.183327 4.585292 5.552670 3.015474 2.140248 4.435927 4.614315 6.139424 5.339319 5.073741 5.663182 2.515116 3.133754 3.788915 6.138950 5.241741 6.785201 0.000000 3.270818 2.603038 2.743526 10.858153 5.984712 4.734205 3.454007 7.325307 3.679840 6.095082 5.173718 5.226771 7.555868 6.671317 2.168989 7.601707 3.773278 8.531502 1.104398 8.722680 2.166798 9.576932 9.739149 6.212612 4.802523 3.798587 6.233762 7.103322 5.429959 5.653611 4.705556 5.431208 6.759407 7.223835 7.774311 8.599931 6.932713 4.409746 4.529983 2.979333 8.707090 0.000000 3.214831 2.943637 2.699127 9.961486 5.549754 4.412442 3.074385 6.931203 3.721887 5.910850 4.979584 4.609385 6.966483 6.146730 2.151800 7.554034 4.460656 8.053339 1.109307 7.959703 2.128535 8.924359 8.947859 5.471347 4.867712 2.892702 6.344388 6.821087 4.890267 5.657587 4.203443 4.462523 6.512447 6.558082 7.862633 8.526335 7.030402 5.176562 5.190201 4.024819 8.357580 1.763275 0.000000 8.354469 6.960724 9.973890 2.638906 4.489063 4.832934 6.099883 3.545385 7.234781 5.919471 6.957872 3.889526 2.148608 2.742291 6.974007 4.478416 8.034630 3.944903 8.255323 1.097229 8.866369 3.489996 2.191576 4.283709 5.318419 5.992845 6.382027 6.065563 6.849389 7.945091 4.636383 3.770323 3.482396 2.368706 5.460916 4.306167 4.786759 8.906194 7.542753 8.511727 5.042931 9.084186 8.230937 0.000000 8.413517 8.853874 10.498153 2.647245 4.536810 5.943833 7.028407 3.552627 7.304545 4.949077 6.200462 6.158980 3.980703 5.492699 8.438202 4.419344 8.055678 2.153462 9.545585 3.492540 9.481014 1.096274 2.203495 4.350713 6.383630 6.946241 5.403630 4.274671 6.093512 6.731199 7.236804 6.090454 6.000305 5.975290 4.586690 4.284214 5.451415 8.468469 7.538422 8.967611 2.479538 10.482194 9.814241 4.375510 0.000000 C19H22O4 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 0 292.2008999999998 AuxInfo=1/0/N:16,17,14,12,22,10,18,11,20,19,13,23,6,5,15,21,7,8,9,4,2,3,1/CRV:5.3,7.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:45OO1O1O1CCCCCCCCC3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s5;s9s10;s6;s8;s12s13;s2s7;s8;s9;s8;s15;s13;s1s3s19;s18;s4s20s22;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5909059 0.1452160 0.1348420 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= 16653 NPrTT= 84804 LenC2= 14791 LenP2D= 47681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.52D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1036.26543843939 -1036.26847794569 -0.003039506297 -1033.82595797784 2.442519967851 -1036.54387854764 -2.717920569803 -1036.60200498990 -0.058126442263 -1036.55803032874 0.043974661165 -1036.74832248811 -0.190292159375 -1036.76795153940 -0.019629051292 -1036.76893830443 -0.000986765029 -1036.76960001390 -0.000661709468 -1036.76962409480 -0.000024080900 -1036.77057681846 -0.000952723662 -1036.76883114081 0.001745677652 -1036.77061451619 -0.001783375376 -1036.77075694522 -0.000142429029 -1036.77075937536 -0.000002430147 -1036.77076016122 -0.000000785855 -1036.77076023836 -0.000000077146 -1036.77076024784 -0.000000009474 -1036.77076024964 -0.000000001799 -1036.77076025007 -0.000000000431 -1036.77076025014 -0.000000000074 -1036.77076025012 0.000000000025 -1036.77076025 23 1.031675068078e+03 -6.424984507854e+03 2.351740088546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133168. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.92D+02 1.41D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.98D+02 3.15D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.10D+00 8.82D-02. 135 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 8.38D-04 2.08D-03. 83 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.04D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 8.23D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.75D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.459 -2.837 187.740 -16.130 -0.840 164.354 482.511 4.454 334.500 -70.937 8.939 339.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6174.800S 2018-02-10T18:15:18.000+01:00 -18.81931 -18.78854 -18.77273 -18.74168 -10.05039 -10.02253 -10.00504 -9.98011 -9.95219 -9.94763 -9.94640 -9.93976 -9.93695 -9.93428 -9.93242 -9.92363 -9.92274 -9.91874 -9.91800 -9.91751 -9.91398 -9.91348 -9.91199 -1.01957 -0.98511 -0.95095 -0.93162 -0.81761 -0.78979 -0.74953 -0.74289 -0.72892 -0.70900 -0.69480 -0.67473 -0.65404 -0.62388 -0.61121 -0.58216 -0.57245 -0.55516 -0.53707 -0.52555 -0.51359 -0.49368 -0.48701 -0.46335 -0.45670 -0.44787 -0.44478 -0.43463 -0.42759 -0.41987 -0.41707 -0.41226 -0.39663 -0.39556 -0.38609 -0.38484 -0.38168 -0.37520 -0.37296 -0.36724 -0.36642 -0.35762 -0.35086 -0.34670 -0.34306 -0.34136 -0.33808 -0.33169 -0.32752 -0.32378 -0.31498 -0.30983 -0.30051 -0.29122 -0.28082 -0.26810 -0.25025 -0.24633 -0.23550 -0.22533 -0.19286 -0.10156 -0.09873 -0.06448 -0.04873 0.02033 0.04485 0.04575 0.05436 0.06369 0.07772 0.07947 0.08216 0.08441 0.08838 0.09638 0.10132 0.10458 0.10925 0.11507 0.12140 0.12487 0.12895 0.13093 0.13242 0.13544 0.14079 0.14694 0.14880 0.15119 0.15596 0.16224 0.16778 0.17106 0.17861 0.18164 0.18563 0.18831 0.18965 0.19766 0.20177 0.20864 0.20998 0.21682 0.22593 0.22699 0.23441 0.24095 0.24646 0.25224 0.26170 0.26796 0.27369 0.28198 0.28472 0.28677 0.30329 0.30751 0.31390 0.32245 0.32525 0.33085 0.33313 0.33969 0.34425 0.35436 0.35875 0.36484 0.36913 0.37789 0.38157 0.38932 0.39054 0.39385 0.39674 0.40679 0.41805 0.42547 0.43703 0.44279 0.45037 0.45459 0.46257 0.46686 0.47581 0.48209 0.48927 0.49456 0.49680 0.50193 0.50723 0.51137 0.52381 0.53069 0.53764 0.55239 0.56321 0.56902 0.57742 0.59217 0.60312 0.60725 0.60888 0.64970 0.65895 0.68031 0.68629 0.71380 0.71922 0.74355 0.76357 0.77296 0.78417 0.79538 0.80382 0.80729 0.81356 0.82270 0.84334 0.85096 0.86169 0.87602 0.88936 0.90099 0.90790 0.91309 0.92962 0.93836 0.94672 0.95695 0.97559 0.98021 1.00928 1.01437 1.02339 1.03307 1.04727 1.06169 1.08801 1.09277 1.09758 1.11517 1.12188 1.13071 1.14233 1.14829 1.15896 1.16683 1.18053 1.20180 1.21524 1.23450 1.24632 1.25866 1.29825 1.31382 1.33072 1.34802 1.37771 1.41858 1.42977 1.46974 1.56307 1.57468 1.66372 1.69814 1.71183 1.78904 22.32928 22.39681 22.43992 22.51216 22.53369 22.53754 22.57117 22.59068 22.60605 22.61684 22.62179 22.63510 22.65991 22.66692 22.68047 22.68854 22.72574 22.75443 22.76405 41.50386 41.52995 41.56105 41.56850 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 O O O O 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 -0.237082 -0.181362 -0.205064 -0.247496 -0.109980 -0.111867 -0.294984 0.121679 0.347690 -0.502533 -0.509832 -0.474712 0.569399 -0.660948 0.127142 -0.779465 -0.754741 -0.172455 -0.637446 -0.640817 0.199104 -0.410763 0.180802 0.233529 0.244978 0.274665 0.224204 0.226649 0.232939 0.236377 0.268379 0.213853 0.228881 0.241427 0.224979 0.251392 0.228598 0.250400 0.234499 0.241195 0.234777 0.291463 0.282284 0.264741 0.255523 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 O O O O C C C C C C C C C C C C C C C C C C C -0.237082 -0.181362 -0.205064 -0.247496 0.123548 0.133111 -0.020319 0.121679 0.347690 -0.051680 -0.040516 0.007519 0.569399 -0.190640 0.127142 -0.074495 -0.028647 0.062321 -0.063699 -0.376076 0.199104 -0.155240 0.180802 0.00000 -4.84841054e-01 -2.59951043e-01 1.46111869e+00 2.77458582e+02 -2.83675627e+00 1.87739511e+02 -1.61303717e+01 -8.39778213e-01 1.64353509e+02 -14.9967 -9.6476 -0.0009 -0.0004 0.0005 7.0142 29.6137 41.7277 51.7628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5496 41.4207 51.6850 81.6114 98.3066 112.2756 140.2041 174.3841 184.1570 185.8686 211.5508 215.6027 227.5342 255.4034 258.7041 273.4520 292.4959 319.3295 341.2567 350.5048 371.6632 394.8865 401.0289 419.4197 437.0402 448.2915 470.2366 476.9745 480.1425 490.6529 512.3492 522.8303 558.7314 594.0485 616.2467 652.6130 667.6429 679.5697 695.2250 735.8622 778.7276 791.9487 808.2931 823.4365 834.7750 850.6340 881.2792 900.3454 906.9943 910.0542 922.2740 928.2152 937.7829 950.4628 967.5502 997.9782 1007.2183 1010.9938 1027.2817 1039.6580 1065.6851 1078.3961 1087.4882 1101.7493 1107.6689 1114.8294 1123.4449 1139.7716 1151.9924 1155.7393 1175.3123 1178.5963 1197.7769 1203.3548 1228.9319 1244.8545 1254.6039 1266.9402 1270.4482 1280.4698 1287.8115 1291.7375 1311.0987 1320.5416 1326.9238 1337.2222 1342.7177 1347.6836 1354.3026 1359.3827 1381.1996 1391.0689 1398.8940 1404.4755 1458.8320 1462.5653 1466.9824 1471.4876 1476.8344 1477.9670 1480.8209 1484.1128 1558.1794 1611.8994 1629.1954 1660.5984 1664.3715 2943.0608 2949.2296 2969.2522 2976.0687 2990.1181 2992.9538 2993.9538 2996.2220 2998.2491 3000.0243 3051.4339 3053.5742 3064.6298 3068.3128 3075.2851 3085.7940 3090.2059 3093.4826 3101.9769 3105.8839 3129.6566 3150.7239 7.5049 4.3213 5.7250 3.8196 4.3946 4.3806 3.6813 3.7876 1.3936 3.1589 2.6008 1.1523 3.5058 3.3254 2.8727 3.1012 2.5777 3.2820 3.6745 3.9959 3.9738 3.7329 3.2664 3.9078 4.6438 2.5833 3.8016 3.8740 3.0674 3.7649 3.2375 3.2924 4.2084 4.8454 3.4912 4.4220 4.0684 3.5387 3.0523 3.4355 3.7501 3.2207 2.1540 1.6120 1.9447 2.7516 2.5667 2.5291 2.3733 1.9806 2.7411 1.9300 1.6752 2.0873 2.2465 1.3160 2.6906 1.8993 1.8725 3.0046 2.2017 2.5534 2.5896 2.4477 2.2684 1.8567 1.7368 1.9572 1.7009 1.9170 1.8367 2.0860 1.5861 1.5699 1.4447 1.5993 1.6639 1.6704 1.5265 1.4981 1.7495 1.7097 1.4768 1.3061 1.4643 1.3999 1.4550 1.5893 2.0317 1.4819 1.7675 1.3725 1.2061 1.0748 1.0645 1.0807 1.0689 1.0886 1.0606 1.0777 1.0676 1.0695 8.6666 8.5470 10.0068 7.5222 12.1988 1.0822 1.0803 1.0684 1.0644 1.0400 1.0687 1.0647 1.0463 1.0636 1.0561 1.0965 1.0985 1.1031 1.0943 1.0958 1.0995 1.0987 1.0996 1.0999 1.0859 1.0919 1.0974 0.0039 0.0044 0.0090 0.0150 0.0250 0.0325 0.0426 0.0679 0.0278 0.0643 0.0686 0.0316 0.1069 0.1278 0.1133 0.1366 0.1299 0.1972 0.2521 0.2892 0.3234 0.3430 0.3095 0.4050 0.5226 0.3059 0.4953 0.5193 0.4166 0.5340 0.5007 0.5303 0.7741 1.0075 0.7811 1.1096 1.0685 0.9629 0.8692 1.0961 1.3399 1.1901 0.8292 0.6440 0.7984 1.1731 1.1745 1.2079 1.1503 0.9665 1.3737 0.9797 0.8680 1.1110 1.2391 0.7723 1.6082 1.1438 1.1643 1.9135 1.4732 1.7495 1.8044 1.7506 1.6398 1.3596 1.2916 1.4980 1.3299 1.5087 1.4949 1.7072 1.3407 1.3394 1.2855 1.4602 1.5431 1.5797 1.4517 1.4472 1.7095 1.6808 1.4957 1.3419 1.5191 1.4749 1.5455 1.7007 2.1956 1.6134 1.9867 1.5648 1.3905 1.2492 1.3347 1.3620 1.3553 1.3888 1.3629 1.3870 1.3793 1.3879 12.3975 13.0839 15.6492 12.2215 19.9098 5.5229 5.5362 5.5499 5.5546 5.4784 5.6406 5.6227 5.5344 5.6331 5.6004 6.0152 6.0349 6.1042 6.0700 6.1060 6.1688 6.1814 6.1998 6.2354 6.1717 6.3012 6.4188 3.8030 1.7047 3.3760 9.8460 0.5221 0.6699 2.2254 2.7112 1.1262 1.8494 1.4670 0.0252 1.0275 0.6546 0.1746 0.0953 0.0303 2.6555 3.1820 8.7809 8.0772 1.6695 3.8683 3.5209 2.2823 1.5909 2.4774 9.8609 2.3740 5.6796 3.6661 7.7812 2.3171 2.1909 3.4712 0.9157 3.6613 10.5685 7.0185 1.5173 18.4723 0.6239 3.9591 19.6393 4.4497 3.0513 2.3240 59.4702 16.5777 45.2060 21.3765 8.3283 2.9736 8.0651 11.8133 0.9082 6.8208 12.3658 8.8249 6.8498 4.3852 63.9925 35.9949 32.4672 3.7160 4.4150 45.6440 46.2124 9.5781 3.6846 64.5012 27.6573 3.0331 77.3936 2.6523 2.9134 93.8463 9.5746 16.3283 1.8578 5.2223 41.1502 8.2149 6.9034 7.8210 6.3479 4.1350 17.2558 4.1479 0.1436 23.5862 11.1493 34.7286 19.4487 3.0600 20.4215 10.0517 5.9018 3.8603 4.7881 9.9415 8.5474 182.0157 15.3249 225.6333 232.7961 239.6620 6.5719 6.5371 8.9461 19.9792 8.9667 1.0268 1.4113 5.3942 43.0016 44.7413 31.2916 22.4120 31.5108 0.8078 11.9689 17.6525 25.4413 25.4669 15.2868 16.4511 9.4903 14.1103 8 8 8 8 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 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