Gaussian 09 GINC-KIMIK2158 CBGUSER 000112154 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25499999999977 0 1 AuxInfo=1/0/N:20,11,7,13,6,10,9,12,14,15,26,27,17,18,23,24,16,5,4,8,22,21,19,25,3,1,2/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCC3CCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;;s9;s6;s9;s10;s8;s8;s1s12;s14;s15;s2s17s18;s13;s1;;s21;s21;s2s3s22;s22s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4401.inp" -scrdir="/scratch/" chk=000112154.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000112154 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 22 22 22 23 23 24 24 26 27 16 21 19 25 25 5 6 7 28 8 29 30 11 31 32 33 34 35 14 15 10 12 36 37 13 38 39 40 41 42 16 43 44 20 45 46 17 47 18 48 49 50 19 51 19 52 53 54 55 23 24 25 26 27 26 56 27 57 58 59 1.421 1.3708 1.3976 1.3929 1.2388 1.5537 1.5432 1.5332 1.0983 1.4913 1.0989 1.0984 1.5228 1.0967 1.0952 1.094 1.0955 1.0951 1.3949 1.395 1.5313 1.5279 1.0972 1.0971 1.5293 1.0971 1.0972 1.0938 1.0951 1.0945 1.523 1.097 1.0971 1.5212 1.096 1.0961 1.3951 1.0868 1.395 1.0867 1.0962 1.0978 1.377 1.0855 1.377 1.0855 1.0946 1.0948 1.0947 1.39 1.3899 1.4543 1.3949 1.3951 1.395 1.0856 1.395 1.0863 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 19 5 5 5 6 6 7 4 4 4 8 8 29 4 4 4 11 11 31 4 4 4 33 33 34 5 5 14 10 10 10 12 12 36 9 9 9 13 13 38 6 6 6 40 40 41 9 9 9 16 16 43 10 10 10 20 20 45 8 8 17 8 8 18 1 1 1 12 12 49 14 14 19 15 15 19 2 2 17 13 13 13 53 53 54 1 1 23 25 25 26 21 21 26 21 21 27 2 2 3 22 22 23 22 22 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 25 6 7 28 7 28 28 8 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 14 15 15 12 36 37 36 37 37 13 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 20 45 46 45 46 46 17 47 47 18 48 48 12 49 50 49 50 50 19 51 51 19 52 52 17 18 18 53 54 55 54 55 55 23 24 24 26 27 27 26 56 56 27 57 57 3 22 22 23 58 58 24 59 59 116.822 114.1165 111.0314 109.554 108.8074 111.593 108.4654 107.2718 114.7743 109.3722 109.9475 107.7132 109.9503 104.5619 113.732 110.1188 109.5003 108.9325 107.4276 106.8731 111.5104 110.8107 111.1446 106.8509 108.3414 108.009 120.0049 120.0077 119.9874 113.4282 108.927 108.9954 109.2839 109.2351 106.7551 113.4225 109.147 108.8323 109.1853 109.3039 106.7327 111.642 109.9472 111.0993 107.3333 108.6773 107.9987 111.5177 110.2038 110.1394 109.3828 109.5334 105.9054 111.3652 109.7851 109.7909 109.4265 109.1194 107.2601 120.0034 120.7395 119.2568 120.0079 120.8327 119.1579 108.86 109.1273 111.6629 110.0344 107.7148 109.424 118.6884 120.0162 121.2954 118.6831 120.024 121.2928 118.6979 118.6723 122.6297 110.2368 110.9832 111.0232 108.0861 108.0747 108.3312 119.6632 119.6289 120.7079 119.9808 120.0393 119.98 119.6453 122.6484 117.6814 119.6449 120.561 119.7939 124.6724 110.9518 124.372 120.0095 120.9013 119.0867 120.0125 121.6552 118.3274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 16 16 25 25 19 19 6 6 6 7 7 7 28 28 28 5 5 5 7 7 7 28 28 28 5 5 5 6 6 6 28 28 28 4 4 29 29 30 30 4 4 4 31 31 31 32 32 32 5 5 15 15 5 5 14 14 12 12 12 36 36 36 37 37 37 10 10 10 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 8 8 47 47 8 8 48 48 14 14 51 51 15 15 52 52 1 1 24 24 1 1 23 23 26 26 27 27 25 25 27 27 25 25 26 26 21 21 56 56 21 21 57 57 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 21 21 19 19 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 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 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 12 49 50 23 24 17 18 3 22 8 29 30 8 29 30 8 29 30 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 14 15 40 41 42 40 41 42 40 41 42 17 47 17 47 18 48 18 48 13 38 39 13 38 39 13 38 39 16 43 44 16 43 44 16 43 44 20 45 46 20 45 46 20 45 46 1 49 50 1 49 50 1 49 50 53 54 55 53 54 55 53 54 55 19 51 19 51 19 52 19 52 2 18 2 18 2 17 2 17 26 56 26 56 27 57 27 57 2 3 2 3 23 58 23 58 24 59 24 59 22 58 22 58 22 59 22 59 150.8002 -89.0909 32.0064 29.9965 -149.9472 89.9998 -89.9098 -0.6889 -179.9999 -79.0898 159.747 45.4708 157.2016 36.0383 -78.2379 40.213 -80.9502 164.7736 179.2533 -58.1648 59.0706 -58.2111 64.3708 -178.3939 59.7458 -177.6723 -60.4369 -172.9724 -54.0826 66.0246 63.6494 -177.4608 -57.3536 -55.0218 63.868 -176.0248 -89.9855 90.0022 32.0817 -147.9305 145.4555 -34.5568 68.4045 -172.5843 -53.0875 -54.8276 64.1837 -176.3196 -170.2501 -51.2389 68.2579 -179.9962 0.1665 0.0161 -179.8213 179.9807 0.4283 -0.0315 -179.584 -178.9859 -57.0132 59.1174 59.0707 -178.9566 -62.826 -57.0555 64.9172 -178.9522 -178.6581 -56.9749 59.5119 -56.9138 64.7694 -178.7438 59.5451 -178.7717 -62.2849 -177.0344 61.6153 -56.0667 61.0143 -60.3361 -178.018 -55.4009 -176.7513 65.5668 -179.3598 61.094 -58.1201 58.4827 -61.0635 179.7224 -57.1801 -176.7262 64.0596 -179.8538 -60.1339 60.4147 -58.2946 61.4253 -178.0261 58.7863 178.5063 -60.9452 0.0088 -179.9785 179.8486 -0.1387 0.0217 -179.8743 179.5816 -0.3144 -179.9247 -0.019 0.0623 179.9681 179.9095 0.0037 -0.1959 179.8983 -179.969 1.8856 -0.0259 -178.1713 179.958 0.1531 0.0149 -179.79 149.305 -30.0085 -30.6913 149.9953 -179.9815 -0.5585 0.0148 179.4378 179.9705 -0.8476 -0.0258 179.1561 0.0109 -179.4226 178.2476 -1.1859 0.011 -179.1979 179.8174 0.6085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 16255 LenP2D= 49385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.72D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00245 0.00291 0.00349 0.00372 0.00375 0.00385 0.00433 0.00445 0.00458 0.00495 0.00714 0.01359 0.01722 0.01804 0.01934 0.02076 0.02132 0.02145 0.02161 0.02171 0.02174 0.02189 0.02199 0.02217 0.02219 0.02242 0.02275 0.02322 0.02398 0.02551 0.02840 0.03233 0.03490 0.03548 0.03554 0.03590 0.03722 0.03939 0.04308 0.04761 0.04821 0.04838 0.04872 0.04905 0.04959 0.05083 0.05440 0.05472 0.05514 0.05542 0.05551 0.05604 0.05615 0.05677 0.05796 0.07240 0.08270 0.08368 0.08428 0.08471 0.08658 0.09538 0.11286 0.12043 0.12257 0.12273 0.12334 0.12418 0.13060 0.13685 0.15223 0.15740 0.15886 0.15938 0.15992 0.15998 0.16002 0.16006 0.16012 0.16020 0.16029 0.16043 0.16045 0.16063 0.16098 0.16124 0.16355 0.17334 0.18074 0.21166 0.21892 0.21917 0.21957 0.21993 0.22154 0.22246 0.22459 0.22736 0.23076 0.23614 0.24040 0.24118 0.24362 0.24707 0.25005 0.25425 0.25973 0.27822 0.28288 0.29337 0.29438 0.29546 0.29845 0.30125 0.30228 0.30522 0.31388 0.32170 0.33574 0.33778 0.33850 0.33876 0.33954 0.33994 0.34008 0.34015 0.34020 0.34044 0.34053 0.34080 0.34106 0.34139 0.34177 0.34218 0.34239 0.34256 0.34272 0.34282 0.34299 0.34347 0.34383 0.34549 0.34703 0.35028 0.35164 0.35203 0.35245 0.35330 0.35366 0.35400 0.35572 0.35790 0.39265 0.42008 0.42685 0.42831 0.43403 0.43752 0.45270 0.46415 0.46511 0.46613 0.46976 0.47471 0.47936 0.48872 0.50998 0.53116 0.68153 0.87036 RFO step: Lambda=-2.45791907D-08. 1 2 0.00115383 0.00000061 0.00000031 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 2.79658 2.63570 2.69723 2.67059 2.37218 2.95493 2.93267 2.92284 2.10090 2.87479 2.09544 2.09447 2.91885 2.09926 2.09256 2.08705 2.09091 2.09313 2.68562 2.67662 2.92018 2.92229 2.09814 2.09803 2.92105 2.09743 2.09741 2.08851 2.08926 2.09151 2.88966 2.09155 2.09155 2.91753 2.09618 2.09620 2.65953 2.07278 2.67269 2.07254 2.09718 2.09715 2.67256 2.06806 2.67274 2.05959 2.08893 2.09082 2.09078 2.68543 2.68497 2.80341 2.68072 2.69056 2.65851 2.06627 2.64934 2.06728 2.06940 2.06494 2.06503 2.18505 1.94128 1.91630 1.87707 1.95691 1.88000 1.88945 1.99104 1.88393 1.89116 1.91189 1.91897 1.86218 1.99522 1.89586 1.89856 1.91236 1.89955 1.85731 1.94923 1.93970 1.93167 1.87920 1.88099 1.88027 2.10365 2.12512 2.05429 1.96721 1.90454 1.90472 1.91365 1.91380 1.85660 1.97510 1.90858 1.90828 1.90663 1.90658 1.85480 1.95529 1.93522 1.93476 1.87553 1.88150 1.87844 1.95401 1.91961 1.91987 1.90072 1.90130 1.86606 1.97021 1.90572 1.90563 1.91183 1.91194 1.85493 2.11521 2.08676 2.08119 2.13514 2.07979 2.06826 1.86981 1.90735 1.90850 1.93920 1.93948 1.89905 2.08880 2.11937 2.07501 2.06542 2.11426 2.10350 1.97468 2.20099 2.10747 1.94593 1.93728 1.93733 1.88120 1.88122 1.87810 2.17303 2.01383 2.09632 2.05786 2.14739 2.07793 2.08271 2.11474 2.08573 2.09509 2.06790 2.12019 2.16711 1.93058 2.18550 2.11242 2.06658 2.10418 2.10189 2.08073 2.10057 -3.12876 -1.02615 1.05084 -0.01176 3.12881 3.08662 -0.06527 0.00776 -3.13204 -1.13047 3.02354 1.01314 2.97641 0.84723 -1.16317 0.92420 -1.20498 3.06780 2.99751 -1.14422 0.87061 -1.13240 1.00905 3.02388 0.94462 3.08607 -1.18228 -3.08721 -0.98828 1.10025 1.02873 3.12766 -1.06700 -1.04273 1.05620 -3.13845 -1.26806 1.85649 0.84567 -2.31297 2.88675 -0.27189 1.11850 -3.06940 -0.98407 -1.01397 1.08132 -3.11654 -3.03833 -0.94305 1.14228 3.11884 -0.02853 -0.00638 3.12943 -3.11820 0.02290 0.00682 -3.13527 3.14140 -1.01213 1.01203 1.01102 3.14067 -1.11835 -1.01107 1.11859 -3.14044 -3.13633 -1.02065 1.03027 -1.01109 1.10459 -3.12767 1.02127 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0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00009 0.00005 0.00010 -0.00005 -0.00002 0.00002 0.00005 0.00013 -0.00001 -0.00003 -0.00010 -0.00004 -0.00010 0.00001 0.00000 0.00002 0.00006 0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00012 0.00001 -0.00001 -0.00008 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00000 0.00002 -0.00002 -0.00008 0.00002 -0.00002 0.00001 0.00005 0.00002 0.00002 -0.00007 0.00005 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00009 0.00013 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00012 -0.00015 -0.00012 0.00017 0.00028 0.00055 0.00074 -0.00013 -0.00012 0.00001 -0.00007 -0.00009 0.00011 0.00002 0.00000 0.00000 -0.00009 -0.00010 -0.00034 -0.00037 -0.00035 -0.00038 -0.00041 -0.00039 -0.00039 -0.00043 -0.00040 -0.00060 -0.00058 -0.00060 -0.00049 -0.00046 -0.00049 -0.00045 -0.00043 -0.00045 0.00127 0.00150 0.00144 0.00168 0.00131 0.00155 -0.00024 -0.00019 -0.00016 -0.00020 -0.00015 -0.00012 -0.00026 -0.00022 -0.00018 0.00028 0.00025 0.00006 0.00002 -0.00031 -0.00032 -0.00008 -0.00009 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00005 -0.00001 -0.00005 -0.00053 -0.00055 -0.00058 -0.00053 -0.00055 -0.00058 -0.00052 -0.00053 -0.00057 -0.00014 -0.00012 -0.00013 -0.00016 -0.00014 -0.00015 -0.00014 -0.00012 -0.00013 -0.00058 -0.00055 -0.00062 -0.00061 -0.00059 -0.00065 -0.00053 -0.00050 -0.00057 -0.00017 -0.00017 -0.00014 -0.00017 -0.00018 -0.00015 -0.00020 -0.00020 -0.00018 0.00003 0.00002 0.00006 0.00005 0.00002 0.00015 0.00003 0.00016 0.00009 -0.00009 0.00010 -0.00008 -0.00013 0.00007 -0.00027 -0.00006 0.00005 0.00007 -0.00006 -0.00004 -0.00007 -0.00007 0.00003 0.00003 -0.00032 -0.00031 -0.00035 -0.00034 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 2.79660 2.63565 2.69718 2.67086 2.37208 2.95489 2.93263 2.92282 2.10088 2.87483 2.09544 2.09447 2.91887 2.09925 2.09256 2.08706 2.09090 2.09313 2.68561 2.67661 2.92018 2.92226 2.09812 2.09803 2.92100 2.09744 2.09741 2.08853 2.08925 2.09151 2.88967 2.09155 2.09156 2.91754 2.09617 2.09620 2.65954 2.07277 2.67270 2.07254 2.09716 2.09714 2.67255 2.06806 2.67275 2.05959 2.08893 2.09081 2.09078 2.68542 2.68498 2.80338 2.68071 2.69057 2.65852 2.06627 2.64933 2.06728 2.06940 2.06492 2.06509 2.18502 1.94120 1.91634 1.87716 1.95686 1.87998 1.88947 1.99109 1.88405 1.89115 1.91186 1.91887 1.86214 1.99512 1.89587 1.89856 1.91238 1.89961 1.85732 1.94927 1.93971 1.93164 1.87919 1.88098 1.88026 2.10367 2.12512 2.05428 1.96714 1.90456 1.90473 1.91367 1.91383 1.85660 1.97514 1.90857 1.90827 1.90665 1.90656 1.85478 1.95525 1.93528 1.93473 1.87555 1.88147 1.87846 1.95414 1.91962 1.91986 1.90064 1.90128 1.86604 1.97021 1.90572 1.90567 1.91182 1.91193 1.85492 2.11522 2.08682 2.08113 2.13514 2.07980 2.06824 1.86974 1.90736 1.90848 1.93920 1.93953 1.89907 2.08882 2.11930 2.07506 2.06544 2.11426 2.10347 1.97470 2.20100 2.10743 1.94591 1.93730 1.93734 1.88120 1.88121 1.87811 2.17303 2.01385 2.09630 2.05788 2.14739 2.07792 2.08273 2.11476 2.08570 2.09510 2.06792 2.12017 2.16707 1.93049 2.18563 2.11243 2.06662 2.10413 2.10189 2.08073 2.10056 -3.12888 -1.02630 1.05071 -0.01158 3.12909 3.08717 -0.06453 0.00763 -3.13216 -1.13046 3.02346 1.01305 2.97651 0.84724 -1.16317 0.92420 -1.20507 3.06771 2.99717 -1.14460 0.87026 -1.13278 1.00864 3.02350 0.94423 3.08565 -1.18268 -3.08781 -0.98885 1.09965 1.02824 3.12720 -1.06748 -1.04318 1.05578 -3.13890 -1.26679 1.85799 0.84711 -2.31129 2.88806 -0.27034 1.11826 -3.06960 -0.98423 -1.01417 1.08117 -3.11665 -3.03860 -0.94326 1.14210 3.11913 -0.02828 -0.00632 3.12945 -3.11850 0.02258 0.00673 -3.13536 3.14136 -1.01213 1.01199 1.01097 3.14067 -1.11839 -1.01112 1.11858 -3.14048 -3.13686 -1.02120 1.02969 -1.01162 1.10404 -3.12825 1.02076 3.13642 -1.09588 -3.14126 1.01101 -1.01024 1.01116 -1.11975 -3.14101 -1.01094 3.14133 1.12008 -3.14148 1.05951 -1.05775 1.01512 -1.06707 3.09886 -1.01417 -3.09636 1.06957 3.14107 -1.04453 1.04344 -1.01463 1.08295 -3.11226 1.01357 3.11116 -1.08405 -0.00013 3.13814 -3.13593 0.00235 -0.00061 3.13699 3.14148 -0.00410 3.13864 0.00655 0.00028 -3.13182 -3.13692 -0.00614 0.00864 3.13941 3.13912 -0.00241 -0.00151 3.14014 -3.13775 0.00186 0.00297 -3.14061 3.12843 -0.01134 -0.01144 3.13197 -3.13771 0.00273 0.00223 -3.14051 3.13909 -0.00194 -0.00076 3.14140 -0.00110 -3.14151 3.14043 0.00002 -0.00182 3.13921 -3.14137 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.004655 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.597240e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 22 22 22 23 23 24 24 26 27 16 21 19 25 25 5 6 7 28 8 29 30 11 31 32 33 34 35 14 15 10 12 36 37 13 38 39 40 41 42 16 43 44 20 45 46 17 47 18 48 49 50 19 51 19 52 53 54 55 23 24 25 26 27 26 56 27 57 58 59 1.4799 1.3947 1.4273 1.4132 1.2553 1.5637 1.5519 1.5467 1.1117 1.5213 1.1089 1.1083 1.5446 1.1109 1.1073 1.1044 1.1065 1.1076 1.4212 1.4164 1.5453 1.5464 1.1103 1.1102 1.5458 1.1099 1.1099 1.1052 1.1056 1.1068 1.5291 1.1068 1.1068 1.5439 1.1092 1.1093 1.4074 1.0969 1.4143 1.0967 1.1098 1.1098 1.4143 1.0944 1.4144 1.0899 1.1054 1.1064 1.1064 1.4211 1.4208 1.4835 1.4186 1.4238 1.4068 1.0934 1.402 1.094 1.0951 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 19 5 5 5 6 6 7 4 4 4 8 8 29 4 4 4 11 11 31 4 4 4 33 33 34 5 5 14 10 10 10 12 12 36 9 9 9 13 13 38 6 6 6 40 40 41 9 9 9 16 16 43 10 10 10 20 20 45 8 8 17 8 8 18 1 1 1 12 12 49 14 14 19 15 15 19 2 2 17 13 13 13 53 53 54 1 1 23 25 25 26 21 21 26 21 21 27 2 2 3 22 22 23 22 22 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 25 6 7 28 7 28 28 8 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 14 15 15 12 36 37 36 37 37 13 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 20 45 46 45 46 46 17 47 47 18 48 48 12 49 50 49 50 50 19 51 51 19 52 52 17 18 18 53 54 55 54 55 55 23 24 24 26 27 27 26 56 56 27 57 57 3 22 22 23 58 58 24 59 59 118.3176 125.1939 111.2273 109.7957 107.5479 112.1228 107.716 108.2575 114.0781 107.941 108.3555 109.5435 109.949 106.6951 114.3179 108.6249 108.7795 109.5701 108.8363 106.4158 111.6825 111.1364 110.6765 107.6705 107.7726 107.7318 120.5304 121.7605 117.7022 112.7125 109.122 109.1325 109.6439 109.6529 106.3756 113.1649 109.3535 109.3365 109.2421 109.2389 106.2722 112.0299 110.8797 110.8535 107.4601 107.8017 107.6269 111.9568 109.9858 110.0004 108.9035 108.9364 106.9176 112.8846 109.1895 109.1847 109.54 109.5461 106.2798 121.1928 119.5628 119.2436 122.3344 119.163 118.5026 107.1323 109.2829 109.3489 111.1078 111.1241 108.8075 119.6794 121.4308 118.8895 118.3399 121.1382 120.5214 113.1408 126.1074 120.7492 111.4935 110.9982 111.0007 107.7846 107.7861 107.6074 124.5056 115.3839 120.1104 117.9068 123.0363 119.0568 119.3307 121.1659 119.5034 120.0398 118.4822 121.4779 124.1661 110.6138 125.22 121.0328 118.4063 120.5608 120.4292 119.2169 120.3539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 16 16 25 25 19 19 6 6 6 7 7 7 28 28 28 5 5 5 7 7 7 28 28 28 5 5 5 6 6 6 28 28 28 4 4 29 29 30 30 4 4 4 31 31 31 32 32 32 5 5 15 15 5 5 14 14 12 12 12 36 36 36 37 37 37 10 10 10 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 8 8 47 47 8 8 48 48 14 14 51 51 15 15 52 52 1 1 24 24 1 1 23 23 26 26 27 27 25 25 27 27 25 25 26 26 21 21 56 56 21 21 57 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 16 16 16 21 21 19 19 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 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 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 12 49 50 23 24 17 18 3 22 8 29 30 8 29 30 8 29 30 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 14 15 40 41 42 40 41 42 40 41 42 17 47 17 47 18 48 18 48 13 38 39 13 38 39 13 38 39 16 43 44 16 43 44 16 43 44 20 45 46 20 45 46 20 45 46 1 49 50 1 49 50 1 49 50 53 54 55 53 54 55 53 54 55 19 51 19 51 19 52 19 52 2 18 2 18 2 17 2 17 26 56 26 56 27 57 27 57 2 3 2 3 23 58 23 58 24 59 24 59 22 58 22 58 22 59 22 -179.2645 -58.7943 60.2085 -0.6736 179.2678 176.8503 -3.7398 0.4448 -179.4524 -64.7711 173.2359 58.0487 170.5355 48.5425 -66.6447 52.9525 -69.0405 175.7723 171.7446 -65.5592 49.8823 -64.882 57.8142 173.2557 54.1229 176.819 -67.7395 -176.884 -56.624 63.0399 58.9417 179.2017 -61.1344 -59.744 60.5161 -179.82 -72.6542 106.3692 48.4532 -132.5234 165.3987 -15.5779 64.0851 -175.8638 -56.3831 -58.0961 61.955 -178.5644 -174.0837 -54.0326 65.448 178.6966 -1.6345 -0.3656 179.3033 -178.6594 1.3121 0.3905 -179.638 179.989 -57.9907 57.9852 57.9269 179.9472 -64.0769 -57.9299 64.0904 -179.9337 -179.6983 -58.4789 59.0303 -57.931 63.2884 -179.2024 58.5145 179.7339 -62.7569 -179.9731 57.9335 -57.8752 57.9444 -64.1491 -179.9578 -57.9146 179.9919 64.1832 -179.9606 60.7372 -60.569 58.1972 -61.1049 177.5888 -58.0773 -177.3795 61.3143 179.9796 -59.8375 59.7931 -58.1241 62.0588 -178.3106 58.0851 178.268 -62.1014 -0.0092 179.8015 -179.6791 0.1315 -0.0362 179.7273 179.9921 -0.2444 179.8257 0.3804 0.0102 -179.4351 -179.7246 -0.356 0.5103 179.8789 179.8555 -0.1419 -0.0833 179.9193 -179.7758 0.1108 0.1683 -179.945 179.2638 -0.632 -0.6355 179.4686 -179.7751 0.158 0.1284 -179.9385 179.8559 -0.1125 -0.0423 179.9892 -0.0655 -179.9972 179.932 0.0003 -0.1046 179.8635 -179.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 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0.01115 0.01889 -0.01294 -0.00021 0.00006 -0.00911 0.00459 -0.06754 -0.00282 0.02492 -0.02903 -0.04670 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.7201 -0.2970 0.0248 1.7457 -131.0329 -169.6605 -154.0481 7.1812 5.1706 -1.8514 20.5476 -18.0800 -2.4676 7.1812 5.1706 -1.8514 1.7724 36.5535 0.4356 4.4201 -17.2601 -25.5291 18.8504 18.6735 0.8856 -19.3350 -35835.6535 -1854.7926 -722.9339 178.6628 330.8059 49.8095 0.3919 61.0427 2.5491 -6583.7916 -6175.1013 -412.8916 -85.7007 -25.5226 15.2732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:20,11,7,13,6,10,9,12,14,15,26,27,17,18,23,24,16,5,4,8,22,21,19,25,3,1,2/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCC3CCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;;s9;s6;s9;s10;s8;s8;s1s12;s14;s15;s2s17s18;s13;s1;;s21;s21;s2s3s22;s22s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8268589 0.0337638 0.0336128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 289 289 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 15856 LenP2D= 48107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.40D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 284 285 285 285 285 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1157.24272179788 -1157.30448302152 -0.061761223640 -1157.61233964392 -0.307856622400 -1156.40418397527 1.208155668656 -1157.75584668892 -1.351662713650 -1157.85966620766 -0.103819518740 -1157.86582289757 -0.006156689914 -1157.86629652052 -0.000473622946 -1157.86642371303 -0.000127192511 -1157.86643016198 -0.000006448949 -1157.86655947144 -0.000129309461 -1157.86655875135 0.000000720087 -1157.86655996199 -0.000001210638 -1157.86655999913 -0.000000037146 -1157.86656007638 -0.000000077251 -1157.86656007969 -0.000000003303 -1157.86656007981 -0.000000000122 -1157.86656007981 0.000000000000 -1157.86656008 18 1.153647197916e+03 -7.063785546804e+03 2.568180628540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.76722912e-01 -1.16863540e-01 9.76617583e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000035676 0.023906364 0.023555838 -0.012133859 0.008876658 0.004224390 0.014098453 -0.013947048 -0.008412597 0.004922169 0.003013888 0.006873003 0.009805894 0.003899862 -0.003414999 -0.003459099 0.000880090 -0.005227847 0.000472083 -0.000669712 -0.002321644 0.014623487 -0.003891174 0.003346498 -0.001205084 0.000231170 0.000599905 0.004754511 -0.000628207 -0.002730190 0.001924723 -0.004344850 0.001771209 -0.001311965 0.004715977 0.000060041 0.001488012 0.003669944 0.001510545 -0.003266132 0.003719582 -0.007971453 -0.005215666 -0.002044886 0.008780472 -0.023934605 -0.012286917 -0.004855316 0.007492639 0.007556406 -0.018844574 0.005682083 -0.008064432 0.018745825 -0.003881490 0.003794809 0.002763889 -0.004677345 -0.003772723 -0.000428401 -0.008211713 -0.000970296 -0.005905747 0.006428376 0.002667565 0.002110931 0.013570489 -0.013752455 -0.016515533 0.005061325 0.011331911 0.013936990 -0.012839513 -0.004867572 -0.003145564 -0.005795787 -0.007669948 -0.008483988 -0.008407015 0.012040218 0.010399563 -0.006389670 -0.000968477 -0.004717891 0.004395574 0.002047113 -0.005761759 0.003403445 -0.003131955 0.006204967 0.004424451 0.004487700 0.006174634 -0.007933615 0.002712848 0.002691160 0.002951624 -0.006012793 -0.002060478 0.000948365 0.005708245 -0.004044112 0.005216160 0.001260923 0.005679235 -0.001021227 -0.000302787 -0.008397909 0.003181038 -0.008006755 0.000420141 0.000305656 0.000130773 0.008141953 -0.003880867 0.007085294 -0.000563456 0.006545560 -0.001384950 -0.002428625 -0.001412279 -0.006330756 0.003546973 -0.002819358 -0.002489239 -0.006516139 -0.002856730 0.006239729 -0.001804117 0.002628477 -0.001408360 0.006195569 0.003920354 -0.007107099 0.000410485 0.000751381 -0.000449790 -0.008221261 0.004824976 0.001591226 -0.003946975 0.004323843 -0.001667100 0.004048598 -0.002018372 -0.002133162 -0.009523767 0.006240648 -0.005846511 -0.001059187 -0.005534312 0.002137515 -0.003513907 -0.005867066 -0.001139431 0.003522873 -0.006619543 -0.004348353 -0.000603432 -0.000489150 0.000130769 0.007281948 -0.003475447 0.006245169 -0.000839698 -0.005526379 -0.000627625 -0.002158997 -0.004823554 0.002262415 0.002872115 0.005048169 -0.002989503 -0.002050544 0.005608555 0.000910704 0.000600359 0.023934605 0.006732957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.89743894247 -1157.89745916472 -0.000020222250 -1157.89745885231 0.000000312418 -1157.89745927805 -0.000000425741 -1157.89745929405 -0.000000016005 -1157.89745929918 -0.000000005127 -1157.89745929937 -0.000000000193 -1157.89745929940 -0.000000000030 -1157.89745930 8 1.151860827443e+03 -6.961001224173e+03 2.517853916663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.977814 -9.966961 -9.961367 -9.922350 -9.918619 -9.917483 -9.916287 -9.911750 -9.909317 -9.906064 -9.904093 -9.903349 -9.901955 -9.901772 -9.900858 -9.898199 -9.894570 -9.894014 -9.892711 -9.883596 -9.881926 -9.877933 -9.875444 -1.007626 -0.978009 -0.935671 -0.789147 -0.778687 -0.740608 -0.732706 -0.713034 -0.698633 -0.688390 -0.681060 -0.675806 -0.652182 -0.646132 -0.619872 -0.594211 -0.581204 -0.558542 -0.556007 -0.555707 -0.535426 -0.532261 -0.519990 -0.508181 -0.492540 -0.488944 -0.469994 -0.447779 -0.431695 -0.430905 -0.419622 -0.417834 -0.407111 -0.403642 -0.403135 -0.396517 -0.389410 -0.385676 -0.382935 -0.379926 -0.378840 -0.373814 -0.372012 -0.364429 -0.354417 -0.351924 -0.350987 -0.349074 -0.333640 -0.330570 -0.327541 -0.324007 -0.321278 -0.317043 -0.314448 -0.303649 -0.300448 -0.295940 -0.293471 -0.290973 -0.290241 -0.287168 -0.281465 -0.279921 -0.279478 -0.271721 -0.270325 -0.265475 -0.238196 -0.225355 -0.224101 -0.208691 -0.197914 -0.081949 -0.046117 -0.036762 -0.026817 0.012731 0.042651 0.062756 0.072919 0.080369 0.087183 0.089459 0.094459 0.098996 0.103172 0.105161 0.109744 0.110383 0.118714 0.120924 0.131252 0.132928 0.134174 0.136706 0.139006 0.143070 0.146019 0.147174 0.147667 0.150279 0.153260 0.158212 0.165542 0.169334 0.171785 0.174269 0.174596 0.176163 0.183632 0.184202 0.185235 0.190301 0.192734 0.194770 0.198252 0.199472 0.203225 0.204346 0.208286 0.210561 0.216066 0.222708 0.228679 0.229426 0.230460 0.235560 0.242592 0.248708 0.250122 0.257506 0.262782 0.264979 0.274200 0.276882 0.283161 0.285266 0.287717 0.293036 0.297589 0.298472 0.300680 0.305827 0.307447 0.313661 0.317582 0.320168 0.321234 0.322227 0.327459 0.333507 0.336798 0.340399 0.343882 0.345195 0.350401 0.355078 0.357675 0.360835 0.363157 0.368359 0.375945 0.382859 0.386441 0.387006 0.391381 0.400517 0.406364 0.408716 0.412862 0.414405 0.419727 0.423442 0.429295 0.432524 0.434554 0.439162 0.448683 0.450393 0.456395 0.460419 0.467088 0.473177 0.477191 0.482432 0.486251 0.491810 0.496072 0.502129 0.519233 0.525527 0.532188 0.532701 0.541542 0.551886 0.559207 0.562879 0.591085 0.602248 0.613966 0.620839 0.626229 0.633720 0.653029 0.660915 0.680597 0.686164 0.707230 0.718622 0.734993 0.736919 0.758515 0.778481 0.807117 0.822049 0.831147 0.835318 0.844648 0.867423 0.882382 0.890241 0.892777 0.898245 0.909731 0.920399 0.930490 0.935387 0.943430 0.950827 0.960274 0.977465 0.985695 0.987483 0.990229 0.991223 1.003853 1.014652 1.016804 1.036041 1.049845 1.054564 1.057846 1.062229 1.070457 1.079929 1.081411 1.082731 1.089866 1.101193 1.116336 1.127116 1.133446 1.139857 1.142199 1.145518 1.158205 1.164923 1.175526 1.181056 1.193218 1.209134 1.213277 1.229551 1.234871 1.253521 1.289627 1.308456 1.316715 1.350731 1.357086 1.381465 1.399531 1.442810 1.467587 1.482060 1.503367 1.698027 1.762454 1.795574 22.272848 22.330559 22.474629 22.481642 22.505807 22.543274 22.545791 22.564239 22.573350 22.580796 22.594989 22.606516 22.635710 22.637868 22.660264 22.667008 22.673021 22.676570 22.681214 22.693088 22.715567 22.727041 22.775625 22.789343 41.525859 41.554856 41.560747 29.114949 29.115865 29.116790 15.956652 15.956858 15.957281 15.958662 15.953388 15.954291 15.954640 15.954264 15.954197 15.955451 15.954068 15.954737 15.956917 15.954584 15.958323 15.954092 15.959785 15.958428 15.958789 15.956516 15.957706 15.958360 15.956919 15.957632 2.508247 2.533275 2.792722 1.549223 1.522313 1.398853 1.391248 1.529457 1.571745 1.596604 1.622205 1.606672 1.472925 1.501046 1.605135 1.548943 1.627674 1.472587 1.427779 1.534951 1.585863 1.370840 1.242931 1.395361 1.239467 1.328339 1.686975 0.931116 1.433275 1.372144 1.398971 0.936009 1.471414 1.492652 1.415879 1.284919 1.197669 1.314649 1.191721 1.066217 1.138117 1.215918 1.232032 1.319481 1.381974 1.218364 1.286744 1.277433 1.238540 1.220963 1.096139 1.563874 1.146780 1.435684 1.358202 1.560330 1.323241 1.182285 1.518051 1.362358 1.412156 1.705579 1.078950 1.523984 1.599187 1.160553 1.495619 1.335115 1.143282 1.393088 2.209360 1.725694 1.601184 1.909731 1.397411 1.374624 1.613882 2.036446 2.026654 2.144542 1.086467 1.082103 1.084998 1.184291 1.425988 1.197833 1.408711 1.189995 1.631685 1.446478 1.173902 1.125375 1.127784 1.134225 1.264347 1.220031 1.258441 1.078961 1.251616 1.138187 1.313939 1.457559 1.191990 1.489082 1.324557 1.324523 1.194750 0.845958 1.280036 1.348916 1.558119 1.317917 1.136650 1.494849 1.479010 1.418560 1.381890 1.283228 1.104945 1.307555 1.279556 1.155722 1.241501 1.161280 1.586416 1.309995 1.613506 1.625145 1.550389 1.259747 1.582257 1.317710 1.824727 1.232802 1.232519 1.603798 1.500238 1.401362 1.252458 1.254415 1.263955 1.385404 1.300908 1.408286 1.423428 1.356550 1.500715 1.664164 1.495710 1.316266 1.474963 1.341590 1.863626 1.581460 1.788287 1.777126 1.501359 1.734749 1.551416 1.812366 1.550261 1.677150 1.683881 1.929322 1.489241 1.841270 1.962494 1.540170 2.203548 1.712239 1.685391 2.352541 1.676945 2.368342 2.092798 2.414281 2.242379 1.866616 1.995279 1.488090 1.963003 2.426273 2.113491 2.094674 2.307132 1.959268 2.510241 1.664057 1.907132 2.472054 2.447690 1.937086 2.239771 1.478412 1.967090 1.898130 1.996863 2.003509 1.973168 2.171629 3.031382 2.990716 2.785061 2.520251 2.058552 2.022899 2.657894 2.157083 1.867142 2.117003 2.236284 2.630580 2.274492 2.305912 2.549322 2.756306 2.665059 2.722043 2.818601 2.992008 2.946202 2.710936 2.867614 2.925899 2.811596 2.864621 3.079955 2.950422 2.737596 2.904127 2.911470 2.948647 2.957295 2.408338 3.079019 3.052071 2.981907 3.023058 2.933807 2.853918 2.890208 3.046090 2.772172 2.833244 2.480780 2.581094 2.776227 2.667703 2.966497 2.597494 2.794736 2.676537 2.577335 2.665713 2.607020 2.541007 2.824060 2.743419 2.811344 2.598088 2.688650 2.708341 2.748513 2.685112 2.650824 3.020354 2.835333 2.851102 2.745872 2.797397 2.746444 2.811965 2.776327 2.888581 2.910544 3.023425 2.933325 5.064303 5.366615 5.347127 57.409468 57.406858 57.412286 57.408696 57.417775 57.409996 57.409238 57.406241 57.401565 57.408620 57.406863 57.401600 57.397520 57.392473 57.389722 57.380819 57.372685 57.390589 57.374641 57.389353 57.398381 57.398562 57.382356 57.383556 105.848439 105.841857 105.840082 1.151860827443D+03 PT32669.600S Wed Aug 9 07:59:21 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13220 0.85947 0.93746 0.88882 1.00314 1.16912 1.30467 0.16647 0.34538 0.43204 1.13229 0.85933 0.94273 0.90868 1.02963 1.17184 1.25832 0.20278 0.35237 0.44780 1.13251 0.85916 0.97487 0.85667 1.28462 1.07248 1.02844 0.38833 0.26391 0.35274 1.17435 0.81413 0.72883 0.53190 0.87521 0.85108 0.88582 0.04624 0.00815 0.09257 1.17422 0.81408 0.72169 0.70361 0.88005 0.88916 0.92818 0.10267 0.14647 0.24705 1.17427 0.81423 0.72634 0.60101 0.92562 0.86351 0.88451 0.18980 0.05008 0.15038 1.17422 0.81429 0.72611 0.69184 0.88018 0.92532 0.91736 0.14842 0.24101 0.23630 1.17435 0.81390 0.75932 0.36064 0.91982 0.79007 0.89940 -0.16680 0.12103 -0.21172 1.17425 0.81423 0.72465 0.60242 0.87651 0.89442 0.90679 0.07197 0.13898 0.16339 1.17427 0.81422 0.72662 0.59799 0.87036 0.89755 0.90448 0.05791 0.13879 0.17200 1.17421 0.81433 0.72536 0.67989 0.92254 0.88466 0.91827 0.23064 0.15042 0.22171 1.17424 0.81415 0.72566 0.60685 0.86642 0.90989 0.90878 0.06637 0.16368 0.17712 1.17426 0.81426 0.72619 0.58936 0.87032 0.89626 0.90891 0.05824 0.15866 0.17255 1.17435 0.81399 0.75137 0.54130 0.92492 0.79857 0.91212 0.11426 0.21778 0.17164 1.17435 0.81399 0.75247 0.53432 0.92414 0.79724 0.91498 0.08765 0.24374 0.17128 1.17433 0.81412 0.74582 0.61135 0.85213 0.83682 0.93144 0.07095 0.12381 0.17299 1.17432 0.81401 0.75232 0.52425 0.93428 0.80668 0.90945 0.07383 0.22809 0.15115 1.17431 0.81400 0.75187 0.52439 0.93869 0.79923 0.91332 0.10006 0.20766 0.15265 1.17434 0.81392 0.77397 0.28818 0.75369 0.87007 0.95824 -0.08479 0.12806 -0.09450 1.17422 0.81434 0.72680 0.66974 0.88579 0.92306 0.91402 0.15271 0.22786 0.20976 1.17440 0.81395 0.78170 0.25291 0.78858 0.86320 0.91298 -0.04454 0.10012 -0.02020 1.17422 0.81388 0.75364 0.41843 0.90141 0.86750 0.89595 -0.07576 0.05315 -0.09290 1.17426 0.81407 0.74783 0.52177 0.93599 0.84960 0.88048 0.04598 0.21403 0.17994 1.17430 0.81406 0.74863 0.53312 0.92538 0.84797 0.87968 0.04343 0.22850 0.18708 1.17455 0.81378 0.80392 0.24029 0.91889 0.81005 0.75224 0.11174 0.09979 0.17907 1.17436 0.81393 0.75231 0.56674 0.92512 0.81598 0.88265 0.08556 0.19508 0.17725 1.17437 0.81397 0.75536 0.54492 0.93542 0.80633 0.88300 0.07457 0.16864 0.16991 0.52096 0.25720 0.51783 0.27975 0.51717 0.27021 0.51897 0.28877 0.52140 0.24890 0.51696 0.25203 0.51615 0.26959 0.51535 0.27224 0.51869 0.28937 0.51869 0.28885 0.51871 0.28538 0.51836 0.28890 0.51727 0.26171 0.51550 0.26788 0.51511 0.26866 0.51650 0.26523 0.51601 0.26880 0.51926 0.27865 0.51933 0.28075 0.52032 0.23631 0.52068 0.23170 0.52197 0.26790 0.51885 0.26926 0.51657 0.23391 0.51701 0.23522 0.51594 0.26491 0.51548 0.27183 0.51545 0.27205 0.51943 0.21986 0.51511 0.22556 0.51594 0.21823 0.51603 0.21804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.238781 -0.305785 -0.213725 -0.008271 -0.607181 -0.379735 -0.755049 0.539973 -0.367622 -0.354181 -0.722033 -0.413174 -0.369006 -0.420308 -0.414171 -0.333757 -0.368372 -0.376192 0.418826 -0.698295 0.376883 0.290464 -0.363966 -0.382155 0.095707 -0.388984 -0.326490 0.221846 0.202418 0.212620 0.192257 0.229700 0.231017 0.214252 0.212412 0.191944 0.192460 0.195909 0.192739 0.221021 0.216613 0.216232 0.218271 0.215193 0.202086 0.199920 0.243372 0.247623 0.210129 0.211899 0.249519 0.247773 0.219145 0.212690 0.212505 0.260712 0.259337 0.265838 0.265928 0.00000 -9.96696 -9.96137 -9.92235 -9.91862 -9.91748 -9.91629 -9.91175 -9.90932 -9.90606 -9.90409 -9.90335 -9.90195 -9.90177 -9.90086 -9.89820 -9.89457 -9.89401 -9.89271 -9.88360 -9.88193 -9.87793 -9.87544 -1.00763 -0.97801 -0.93567 -0.78915 -0.77869 -0.74061 -0.73271 -0.71303 -0.69863 -0.68839 -0.68106 -0.67581 -0.65218 -0.64613 -0.61987 -0.59421 -0.58120 -0.55854 -0.55601 -0.55571 -0.53543 -0.53226 -0.51999 -0.50818 -0.49254 -0.48894 -0.46999 -0.44778 -0.43169 -0.43091 -0.41962 -0.41783 -0.40711 -0.40364 -0.40313 -0.39652 -0.38941 -0.38568 -0.38294 -0.37993 -0.37884 -0.37381 -0.37201 -0.36443 -0.35442 -0.35192 -0.35099 -0.34907 -0.33364 -0.33057 -0.32754 -0.32401 -0.32128 -0.31704 -0.31445 -0.30365 -0.30045 -0.29594 -0.29347 -0.29097 -0.29024 -0.28717 -0.28146 -0.27992 -0.27948 -0.27172 -0.27032 -0.26547 -0.23820 -0.22536 -0.22410 -0.20869 -0.19791 -0.08195 -0.04612 -0.03676 -0.02682 0.01273 0.04265 0.06276 0.07292 0.08037 0.08718 0.08946 0.09446 0.09900 0.10317 0.10516 0.10974 0.11038 0.11871 0.12092 0.13125 0.13293 0.13417 0.13671 0.13901 0.14307 0.14602 0.14717 0.14767 0.15028 0.15326 0.15821 0.16554 0.16933 0.17179 0.17427 0.17460 0.17616 0.18363 0.18420 0.18524 0.19030 0.19273 0.19477 0.19825 0.19947 0.20322 0.20435 0.20829 0.21056 0.21607 0.22271 0.22868 0.22943 0.23046 0.23556 0.24259 0.24871 0.25012 0.25751 0.26278 0.26498 0.27420 0.27688 0.28316 0.28527 0.28772 0.29304 0.29759 0.29847 0.30068 0.30583 0.30745 0.31366 0.31758 0.32017 0.32123 0.32223 0.32746 0.33351 0.33680 0.34040 0.34388 0.34520 0.35040 0.35508 0.35768 0.36083 0.36316 0.36836 0.37595 0.38286 0.38644 0.38701 0.39138 0.40052 0.40636 0.40872 0.41286 0.41440 0.41973 0.42344 0.42929 0.43252 0.43455 0.43916 0.44868 0.45039 0.45639 0.46042 0.46709 0.47318 0.47719 0.48243 0.48625 0.49181 0.49607 0.50213 0.51923 0.52553 0.53219 0.53270 0.54154 0.55189 0.55921 0.56288 0.59108 0.60225 0.61397 0.62084 0.62623 0.63372 0.65303 0.66091 0.68060 0.68616 0.70723 0.71862 0.73499 0.73692 0.75851 0.77848 0.80712 0.82205 0.83115 0.83532 0.84465 0.86742 0.88238 0.89024 0.89278 0.89824 0.90973 0.92040 0.93049 0.93539 0.94343 0.95083 0.96027 0.97746 0.98569 0.98748 0.99023 0.99122 1.00385 1.01465 1.01680 1.03604 1.04984 1.05456 1.05785 1.06223 1.07046 1.07993 1.08141 1.08273 1.08987 1.10119 1.11634 1.12712 1.13345 1.13986 1.14220 1.14552 1.15821 1.16492 1.17553 1.18106 1.19322 1.20913 1.21328 1.22955 1.23487 1.25352 1.28963 1.30846 1.31671 1.35073 1.35709 1.38147 1.39953 1.44281 1.46759 1.48206 1.50337 1.69803 1.76245 1.79557 22.27285 22.33056 22.47463 22.48164 22.50581 22.54327 22.54579 22.56424 22.57335 22.58080 22.59499 22.60652 22.63571 22.63787 22.66026 22.66701 22.67302 22.67657 22.68121 22.69309 22.71557 22.72704 22.77563 22.78934 41.52586 41.55486 41.56075 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 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 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O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255523 -0.316673 -0.249800 -0.009458 -0.590459 -0.360763 -0.734173 0.515837 -0.360619 -0.348204 -0.710757 -0.404155 -0.355013 -0.377112 -0.426401 -0.317188 -0.421282 -0.328641 0.377034 -0.693537 0.364530 0.215917 -0.346361 -0.368822 0.146001 -0.344550 -0.307892 0.201637 0.205350 0.204714 0.183042 0.225125 0.223160 0.210914 0.208076 0.188572 0.189038 0.191105 0.191035 0.214155 0.216896 0.209447 0.215891 0.216253 0.195288 0.195223 0.234296 0.235294 0.211517 0.211407 0.247774 0.302121 0.217381 0.210703 0.210694 0.253773 0.254204 0.266769 0.267207 0.00000 -1.10801620e+00 1.88192296e-01 -3.35612285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8163 0.4783 -0.8530 2.9813 -121.3322 -162.6243 -167.1190 9.8394 -4.4788 -2.7893 29.0263 -12.2659 -16.7605 9.8394 -4.4788 -2.7893 -84.8795 167.3756 -102.1800 5.9285 13.0658 0.4593 -2.4234 52.2309 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0.000000223 -0.000003005 -0.000002047 0.000005661 -0.000005670 -0.000003665 -0.000002263 -0.000002458 0.000000462 -0.000000897 -0.000001430 0.000003177 0.000005476 0.000005821 0.000003405 -0.000002494 0.000004367 0.000002214 -0.000005727 -0.000007341 0.000013842 0.000008716 0.000001049 -0.000001200 0.000000104 0.000000035 -0.000001646 -0.000002938 -0.000002578 -0.000002257 0.000000418 0.000003754 0.000002549 0.000001066 -0.000000327 -0.000003790 -0.000005873 -0.000002158 0.000002234 0.000003395 -0.000000413 -0.000001908 -0.000003405 336.25499999999977 AuxInfo=1/0/N:20,11,7,13,6,10,9,12,14,15,26,27,17,18,23,24,16,5,4,8,22,21,19,25,3,1,2/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCC3CCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;;s9;s6;s9;s10;s8;s8;s1s12;s14;s15;s2s17s18;s13;s1;;s21;s21;s2s3s22;s22s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000112154 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:20,11,7,13,6,10,9,12,14,15,26,27,17,18,23,24,16,5,4,8,22,21,19,25,3,1,2/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCC3CCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;;s9;s6;s9;s10;s8;s8;s1s12;s14;s15;s2s17s18;s13;s1;;s21;s21;s2s3s22;s22s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23400.inp" -scrdir="/scratch/" chk=000112154-Freq.chk nprocshared=4 mem=3GB #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 000112154 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000046 0.074996 0.022499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.3889867022 334 776 334 100 100 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 59 59 59 1.00e+00 60 F C24H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:20,11,7,13,6,10,9,12,14,15,26,27,17,18,23,24,16,5,4,8,22,21,19,25,3,1,2/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCC3CCCCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;;s9;s6;s9;s10;s8;s8;s1s12;s14;s15;s2s17s18;s13;s1;;s21;s21;s2s3s22;s22s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8268588 0.0337638 0.0336128 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= 25651 NPrTT= 128934 LenC2= 15856 LenP2D= 48107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.40D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 279 279 279 283 283 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1157.30983656905 -1157.50819151101 -0.198354941958 -1157.62107255562 -0.112881044605 -1156.57472268559 1.046349870030 -1157.80198177552 -1.227259089932 -1157.86936791620 -0.067386140676 -1157.89645317305 -0.027085256850 -1157.89722252923 -0.000769356183 -1157.89741187687 -0.000189347643 -1157.89743513757 -0.000023260697 -1157.89735425538 0.000080882191 -1157.89736031180 -0.000006056425 -1157.89735586023 0.000004451570 -1157.89736173629 -0.000005876060 -1157.89736194929 -0.000000212995 -1157.89736195394 -0.000000004656 -1157.89736195431 -0.000000000367 -1157.89736195434 -0.000000000034 -1157.89736195 18 1.151861213732e+03 -6.961001866261e+03 2.517854303873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652256 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= 500000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 8.22D+02 1.93D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.24D+02 3.10D+00. 177 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 5.61D-01 5.79D-02. 177 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 2.14D-04 9.52D-04. 89 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 3.51D-08 1.29D-05. 9 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 4.03D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.69D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.520 0.277 241.474 -10.110 14.061 172.109 682.418 21.759 519.932 -23.221 45.054 272.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8167.200S Wed Aug 9 08:34:52 2017 -18.81175 -18.80142 -18.75605 -10.02995 -9.97780 -9.96696 -9.96136 -9.92234 -9.91861 -9.91747 -9.91628 -9.91174 -9.90932 -9.90607 -9.90410 -9.90335 -9.90196 -9.90177 -9.90086 -9.89819 -9.89457 -9.89401 -9.89270 -9.88359 -9.88193 -9.87793 -9.87544 -1.00763 -0.97800 -0.93567 -0.78914 -0.77868 -0.74060 -0.73270 -0.71303 -0.69863 -0.68839 -0.68106 -0.67581 -0.65218 -0.64613 -0.61987 -0.59421 -0.58120 -0.55854 -0.55601 -0.55571 -0.53542 -0.53226 -0.51999 -0.50818 -0.49254 -0.48894 -0.46999 -0.44777 -0.43169 -0.43090 -0.41962 -0.41783 -0.40711 -0.40364 -0.40313 -0.39652 -0.38941 -0.38568 -0.38293 -0.37992 -0.37884 -0.37381 -0.37201 -0.36443 -0.35441 -0.35192 -0.35098 -0.34907 -0.33364 -0.33057 -0.32754 -0.32400 -0.32128 -0.31704 -0.31445 -0.30365 -0.30045 -0.29594 -0.29347 -0.29097 -0.29024 -0.28716 -0.28146 -0.27992 -0.27947 -0.27172 -0.27033 -0.26547 -0.23819 -0.22536 -0.22410 -0.20869 -0.19791 -0.08195 -0.04611 -0.03677 -0.02682 0.01274 0.04266 0.06276 0.07292 0.08037 0.08718 0.08946 0.09446 0.09900 0.10317 0.10516 0.10974 0.11039 0.11872 0.12093 0.13125 0.13293 0.13418 0.13671 0.13901 0.14307 0.14602 0.14717 0.14767 0.15028 0.15326 0.15821 0.16555 0.16933 0.17178 0.17427 0.17460 0.17616 0.18363 0.18420 0.18524 0.19030 0.19274 0.19479 0.19826 0.19948 0.20323 0.20435 0.20828 0.21056 0.21605 0.22270 0.22868 0.22942 0.23046 0.23557 0.24260 0.24881 0.25013 0.25751 0.26279 0.26505 0.27420 0.27692 0.28317 0.28529 0.28774 0.29304 0.29759 0.29847 0.30069 0.30583 0.30745 0.31365 0.31758 0.32019 0.32124 0.32224 0.32747 0.33351 0.33680 0.34041 0.34389 0.34521 0.35040 0.35509 0.35770 0.36086 0.36318 0.36834 0.37596 0.38285 0.38648 0.38706 0.39138 0.40053 0.40636 0.40872 0.41288 0.41443 0.41977 0.42346 0.42929 0.43253 0.43456 0.43918 0.44870 0.45044 0.45641 0.46043 0.46709 0.47318 0.47719 0.48244 0.48626 0.49185 0.49609 0.50215 0.51923 0.52555 0.53219 0.53270 0.54157 0.55191 0.55922 0.56285 0.59107 0.60229 0.61398 0.62085 0.62624 0.63372 0.65294 0.66094 0.68061 0.68618 0.70727 0.71864 0.73500 0.73694 0.75854 0.77852 0.80711 0.82206 0.83116 0.83533 0.84466 0.86744 0.88238 0.89028 0.89278 0.89825 0.90975 0.92040 0.93050 0.93540 0.94344 0.95085 0.96029 0.97748 0.98570 0.98748 0.99023 0.99123 1.00387 1.01466 1.01682 1.03605 1.04983 1.05456 1.05785 1.06225 1.07046 1.07993 1.08140 1.08273 1.08991 1.10120 1.11633 1.12712 1.13345 1.13986 1.14222 1.14552 1.15826 1.16494 1.17553 1.18107 1.19321 1.20915 1.21327 1.22955 1.23487 1.25356 1.28963 1.30847 1.31673 1.35077 1.35712 1.38149 1.39953 1.44280 1.46761 1.48207 1.50340 1.69805 1.76246 1.79561 22.27286 22.33056 22.47463 22.48165 22.50581 22.54328 22.54579 22.56425 22.57336 22.58079 22.59499 22.60652 22.63571 22.63787 22.66027 22.66701 22.67302 22.67657 22.68122 22.69309 22.71557 22.72704 22.77563 22.78934 41.52586 41.55487 41.56074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255589 -0.316704 -0.249831 -0.009108 -0.590631 -0.360911 -0.734284 0.516059 -0.360600 -0.348230 -0.710724 -0.404095 -0.354924 -0.377094 -0.426489 -0.317157 -0.421325 -0.328668 0.377040 -0.693556 0.364601 0.215970 -0.346365 -0.368768 0.146087 -0.344493 -0.307979 0.201530 0.205322 0.204722 0.183026 0.225143 0.223192 0.210913 0.208086 0.188559 0.189025 0.191100 0.191032 0.214151 0.216897 0.209446 0.215879 0.216232 0.195265 0.195207 0.234271 0.235304 0.211509 0.211380 0.247790 0.302157 0.217380 0.210701 0.210691 0.253763 0.254184 0.266717 0.267198 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.255589 -0.316704 -0.249831 0.192422 -0.180588 0.047258 -0.092092 0.516059 0.016984 0.033902 -0.070230 0.028016 0.035547 -0.142823 -0.191185 0.105731 -0.173536 -0.026511 0.377040 -0.054785 0.364601 0.215970 -0.092602 -0.114585 0.146087 -0.077776 -0.040781 0.00000 -1.10874682e+00 -3.67849469e-01 1.05631707e-01 4.95520094e+02 2.77089744e-01 2.41474495e+02 -1.01100673e+01 1.40614169e+01 1.72108559e+02 -14.9548 -9.3237 -0.0025 0.0011 0.0028 1.1396 3.6892 12.5201 18.0131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7956 12.1793 16.7661 23.3819 30.2527 33.9224 45.9561 48.6361 64.9754 65.6349 72.9669 97.3313 107.2057 115.4479 120.0601 139.9788 143.5133 155.2670 177.5386 197.8746 209.5050 219.5819 231.4531 238.7433 261.2335 278.2269 296.7268 311.4975 318.4789 354.4799 364.5156 390.3660 401.3807 411.2470 416.9735 419.9905 462.8166 467.9955 504.6322 513.0538 525.5032 567.6061 623.9157 628.8674 641.9584 667.0700 714.6227 725.4476 747.3674 750.2680 752.1708 759.6553 778.7849 791.9130 804.9470 811.0294 828.7381 829.9663 837.4279 851.6983 855.5573 889.8861 891.9360 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