Gaussian 09 GINC-KIMIK2035 CBGUSER 000249050 EM64L-G09RevD.01 4-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 272.21279999999985 0 1 AuxInfo=1/0/N:22,16,17,13,10,18,11,8,9,19,15,21,12,20,3,14,5,4,6,7,2,1/CRV:6.3,10.3,12.3,13.3,14.3,16.3,21.1,22.1/rA:48O1O1CCCCCCCCCC3CC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s7;s11s14;s12;s1s15s19;s2s14;s21;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22985.inp" -scrdir="/scratch/" chk=000249050.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 000249050 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 16 16 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 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 22 22 22 20 21 4 5 10 23 7 8 24 6 11 25 9 14 16 12 15 17 9 26 27 28 29 13 30 31 18 32 33 13 19 34 35 18 21 20 36 37 38 39 40 41 42 43 44 20 45 22 46 47 48 1.2055 1.2136 1.5627 1.529 1.5399 1.1153 1.5527 1.5448 1.12 1.5721 1.546 1.1232 1.5341 1.5351 1.538 1.5431 1.5552 1.5321 1.5402 1.1091 1.1067 1.1044 1.1089 1.5376 1.106 1.1076 1.5165 1.1007 1.1045 1.4873 1.343 1.1113 1.1092 1.3469 1.4789 1.5288 1.1036 1.1027 1.0946 1.0934 1.1006 1.0966 1.0964 1.0968 1.0775 1.4855 1.0759 1.505 1.0968 1.0971 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 9 9 14 4 4 4 12 12 15 4 4 4 9 9 26 6 6 6 8 8 28 3 3 3 13 13 30 5 5 5 18 18 32 7 7 13 10 10 10 12 12 34 6 6 18 7 7 7 20 20 36 6 6 6 38 38 39 7 7 7 41 41 42 11 11 14 12 12 20 1 1 15 2 2 14 21 21 21 46 46 47 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 5 10 23 10 23 23 7 8 24 8 24 24 6 11 25 11 25 25 9 14 16 14 16 16 12 15 17 15 17 17 9 26 27 26 27 27 8 28 29 28 29 29 13 30 31 30 31 31 18 32 33 32 33 33 13 19 19 12 34 35 34 35 35 18 21 21 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 14 44 44 20 45 45 15 19 19 14 22 22 46 47 48 47 48 48 106.3594 110.8068 109.3117 111.5701 110.2143 108.555 109.8503 112.9939 107.2294 111.7782 107.3297 107.3645 110.3245 122.1236 107.0703 103.2621 107.5501 105.7106 106.8471 100.0863 114.8203 118.492 110.4383 106.0974 108.0037 112.5419 112.9872 102.9852 109.3296 110.4483 114.2044 109.6725 109.1743 108.7401 109.066 105.6307 109.4275 110.7261 110.1742 110.6993 110.1499 105.6144 111.8213 109.7535 110.1618 109.5866 109.4534 105.8897 101.3831 112.5925 112.3301 112.7067 111.1298 106.799 118.743 112.6688 128.5501 110.0195 110.311 109.9718 109.6171 111.3417 105.4955 110.0415 121.3026 128.4716 105.8124 112.6678 112.8198 109.8579 110.6606 105.094 112.1517 112.0614 109.7071 107.8292 107.3691 107.5033 111.4639 111.6894 111.3237 107.5866 107.3451 107.1973 112.0172 120.3186 127.663 110.556 128.8475 120.5896 125.0436 127.5161 107.4368 122.3128 121.3225 116.3622 111.9902 111.4836 110.9213 107.5694 107.5767 107.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 5 5 5 10 10 10 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 8 8 8 24 24 24 3 3 3 7 7 7 24 24 24 3 3 3 11 11 11 25 25 25 3 3 3 6 6 6 25 25 25 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 14 14 14 4 4 15 15 17 17 4 4 4 12 12 12 17 17 17 4 4 4 12 12 12 15 15 15 4 4 4 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 5 5 32 32 33 33 7 7 7 19 19 19 7 7 13 13 6 6 21 21 6 6 18 18 7 7 36 36 37 37 12 12 45 45 2 2 2 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 13 13 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 7 8 24 7 8 24 7 8 24 6 11 25 6 11 25 6 11 25 13 30 31 13 30 31 13 30 31 12 15 17 12 15 17 12 15 17 9 26 27 9 26 27 9 26 27 9 14 16 9 14 16 9 14 16 18 32 33 18 32 33 18 32 33 8 28 29 8 28 29 8 28 29 18 21 18 21 18 21 38 39 40 38 39 40 38 39 40 13 19 13 19 13 19 20 36 37 20 36 37 20 36 37 41 42 43 41 42 43 41 42 43 6 28 29 6 28 29 6 28 29 12 34 35 12 34 35 12 34 35 14 44 14 44 14 44 10 34 35 10 34 35 20 45 20 45 11 44 11 44 2 22 2 22 1 19 1 19 1 19 1 15 1 15 46 47 48 46 47 48 -178.8488 -53.279 64.8226 59.723 -174.7072 -56.6056 -59.8724 65.6973 -176.201 63.6841 -174.8881 -53.0672 -175.3766 -53.9488 67.8721 -54.6994 66.7283 -171.4507 -57.6731 -179.5078 64.2768 -175.9821 62.1833 -54.0321 62.3751 -59.4595 -175.6749 -54.1721 -167.1706 66.8874 179.5668 66.5683 -59.3737 62.0933 -50.9051 -176.8471 49.4705 -72.8585 171.8476 173.9954 51.6663 -63.6276 -68.5522 169.1188 53.8249 -68.8298 167.1063 53.9929 159.1117 35.0478 -78.0656 47.6229 -76.441 170.4456 -157.3695 81.9493 -38.6698 -32.6647 -153.3459 86.035 80.1729 -40.5083 -161.1273 59.6208 -62.6685 -179.1317 171.4944 49.2051 -67.2581 -65.8937 171.817 55.3538 -25.2327 159.3045 -140.7944 43.7428 94.4433 -81.0194 -69.2471 52.1985 171.531 51.6247 173.0703 -67.5972 -178.7769 -57.3313 62.0012 52.8265 -125.1206 172.0761 -5.8709 -70.4829 111.57 123.2316 3.1732 -115.6364 7.1825 -112.8759 128.3145 -109.4657 130.4759 11.6663 -174.4562 -54.0729 65.7178 -54.1516 66.2317 -173.9776 58.4874 178.8707 -61.3386 -52.2952 70.0101 -173.5575 70.5421 -167.1527 -50.7202 -174.7314 -52.4261 64.0064 51.0307 -70.025 174.0232 172.9613 51.9056 -64.0462 -71.3251 167.6191 51.6674 18.1826 -161.4349 138.7834 -40.8341 -101.3756 79.0069 -50.7553 70.7157 -172.9398 126.8222 -111.7068 4.6377 1.9419 -179.0323 -175.7564 3.2694 4.854 -175.5631 179.9013 -0.5158 23.7951 -155.6383 -150.758 29.8086 174.148 -6.4793 -63.9715 115.4012 51.6285 -128.9987 -177.6582 2.9893 3.2231 -176.1294 -127.7122 111.7045 -7.5107 51.7272 -68.8561 171.9287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15247 LenP2D= 48970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00334 0.00366 0.00407 0.00516 0.00569 0.00602 0.00643 0.00796 0.00914 0.00941 0.01120 0.01232 0.01472 0.01574 0.01736 0.01905 0.02008 0.02379 0.02667 0.02970 0.03056 0.03478 0.03716 0.04133 0.04317 0.04361 0.04457 0.04599 0.04647 0.04701 0.04785 0.04925 0.05075 0.05212 0.05271 0.05308 0.05385 0.05451 0.05588 0.05607 0.05643 0.05660 0.05845 0.06056 0.06092 0.06963 0.07328 0.07488 0.07742 0.07851 0.07958 0.07983 0.08167 0.08240 0.08518 0.08609 0.08757 0.09016 0.09205 0.10999 0.11326 0.11687 0.12730 0.14020 0.14792 0.14914 0.15306 0.15718 0.15967 0.15990 0.16000 0.16000 0.16001 0.16011 0.16035 0.16076 0.16462 0.17164 0.18705 0.19327 0.19840 0.21395 0.21871 0.22517 0.23514 0.24706 0.24891 0.24997 0.25885 0.26426 0.26706 0.26894 0.26984 0.27510 0.27921 0.28186 0.28339 0.28645 0.28878 0.29042 0.29228 0.29851 0.30237 0.31237 0.31560 0.31944 0.32010 0.32126 0.32463 0.32634 0.32690 0.32754 0.32844 0.32908 0.32979 0.33027 0.33185 0.33228 0.33317 0.33413 0.33586 0.33598 0.33646 0.33973 0.34023 0.34040 0.34054 0.34114 0.34387 0.34611 0.34675 0.36307 0.36481 0.51712 0.53594 0.80490 0.98045 RFO step: Lambda=-3.64963184D-07. 1 2 3 0.00094815 0.00000207 0.00000000 0.00000180 0.00000034 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 2.38572 2.40156 2.96566 2.91051 2.92602 2.09800 2.97541 2.94125 2.10792 2.96407 2.93501 2.10618 2.92737 2.91588 2.95002 2.91161 2.94931 2.94490 2.93862 2.08998 2.09277 2.09615 2.08668 2.94259 2.09185 2.09688 2.87942 2.08873 2.10122 2.84150 2.58553 2.09768 2.08780 2.59475 2.80678 2.91936 2.09164 2.08589 2.08474 2.08909 2.08671 2.08847 2.08782 2.08602 2.07077 2.79645 2.06571 2.88799 2.08833 2.09058 2.08041 1.86078 1.93798 1.91257 1.95704 1.90902 1.88625 1.95624 1.97198 1.83889 1.97357 1.84528 1.86524 1.97202 2.13299 1.85308 1.81936 1.83442 1.82694 1.87455 1.74205 1.98867 2.07115 1.92796 1.85665 1.88757 1.97274 1.96472 1.79532 1.90898 1.92570 1.99092 1.91601 1.90201 1.89953 1.90128 1.84869 1.91980 1.90589 1.93154 1.91446 1.92379 1.86759 1.95717 1.92105 1.90629 1.90611 1.90256 1.86846 1.75603 1.98443 1.96476 1.96923 1.92704 1.86356 2.07791 1.96647 2.23778 1.91234 1.89147 1.93352 1.91572 1.93984 1.86991 1.91731 2.16221 2.19555 1.85214 1.95214 1.98454 1.88543 1.92366 1.86441 1.96430 1.94675 1.90111 1.88246 1.88146 1.88511 1.92041 1.95991 1.93623 1.88200 1.87992 1.88266 1.95077 2.14639 2.18532 1.92957 2.20990 2.14369 2.19248 2.22071 1.86981 2.10437 2.10323 2.07559 1.94108 1.93325 1.90290 1.87641 1.91060 1.89902 3.11363 -0.91513 1.11511 0.97717 -3.05159 -1.02135 -1.10529 1.14913 -3.10382 1.06839 -3.02142 -0.93338 -3.09037 -0.89700 1.19104 -0.99819 1.19517 -2.99997 -0.97858 -3.10425 1.13233 -3.05819 1.09933 -0.94727 1.11958 -1.00608 -3.05269 -0.88827 -2.86398 1.22279 3.14133 1.16562 -1.03080 1.10634 -0.86938 -3.06579 0.88568 -1.25130 3.01444 3.13117 0.99419 -1.02326 -1.12886 3.01735 0.99990 -1.13674 2.97590 1.00458 2.79313 0.62259 -1.34873 0.87623 -1.29432 3.01755 -2.85347 1.31986 -0.80224 -0.59319 -2.70305 1.45803 1.32918 -0.78068 -2.90278 0.99716 -1.10463 3.12712 2.95229 0.85050 -1.20093 -1.18125 3.00015 0.94871 -0.42672 2.84460 -2.45370 0.81762 1.64484 -1.36703 -1.17882 0.93978 3.01889 0.93299 3.05160 -1.15247 -3.08048 -0.96188 1.11724 0.90075 -2.19614 2.99187 -0.10502 -1.24459 1.94171 2.16860 0.11648 -1.99719 0.13744 -1.91468 2.25483 -1.89740 2.33367 0.21999 -3.06462 -0.96822 1.14003 -0.96586 1.13054 -3.04440 0.99693 3.09334 -1.08161 -0.91837 1.17824 -3.05292 1.22760 -2.95898 -0.90695 -3.04753 -0.95093 1.10110 0.91113 -1.17888 3.05758 3.04531 0.95531 -1.09142 -1.20194 2.99124 0.94451 0.34151 -2.83843 2.46216 -0.71778 -1.73728 1.36597 -0.91261 1.16247 -3.05532 2.17647 -2.03163 0.03376 0.02557 -3.12401 -3.06628 0.06732 0.05843 -3.04379 3.06724 -0.03499 0.08203 -3.05932 -2.90899 0.23284 3.03137 -0.13008 -1.15574 1.96600 0.87533 -2.28613 -3.09409 0.06777 0.05513 -3.06618 -2.18238 2.01519 -0.07399 0.95898 -1.12664 3.06737 0.00003 0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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0.00010 0.00014 0.00005 0.00001 0.00008 0.00001 -0.00007 0.00002 0.00003 0.00002 0.00000 0.00008 0.00005 -0.00010 -0.00001 -0.00003 -0.00001 -0.00003 -0.00010 0.00011 -0.00012 0.00002 0.00016 0.00006 -0.00011 0.00011 -0.00006 0.00017 -0.00019 0.00000 -0.00009 0.00021 -0.00009 -0.00003 -0.00003 0.00021 -0.00011 -0.00012 0.00006 0.00000 -0.00007 0.00023 -0.00016 -0.00002 -0.00002 0.00004 -0.00007 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00009 -0.00025 0.00037 -0.00003 -0.00005 0.00004 0.00001 0.00005 0.00008 -0.00004 0.00002 -0.00005 -0.00007 -0.00004 -0.00004 0.00011 0.00007 -0.00003 -0.00001 0.00008 -0.00010 -0.00001 0.00027 -0.00001 0.00002 -0.00009 -0.00009 -0.00012 0.00001 0.00014 0.00006 -0.00007 -0.00006 -0.00009 0.00000 -0.00014 0.00013 0.00004 0.00018 -0.00022 0.00023 -0.00008 -0.00020 0.00004 0.00020 -0.00026 -0.00034 0.00031 0.00005 -0.00001 -0.00014 0.00014 -0.00003 0.00007 0.00002 -0.00003 0.00007 0.00003 0.00000 0.00010 0.00006 0.00021 -0.00010 0.00013 0.00015 -0.00017 0.00007 0.00018 -0.00014 0.00010 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00004 0.00000 0.00007 0.00022 0.00016 -0.00007 0.00009 0.00003 -0.00003 0.00012 0.00006 -0.00057 -0.00071 -0.00050 -0.00041 -0.00056 -0.00035 -0.00046 -0.00061 -0.00040 0.00002 0.00013 0.00036 0.00029 0.00039 0.00062 0.00015 0.00025 0.00049 -0.00002 0.00028 0.00037 -0.00027 0.00003 0.00011 -0.00023 0.00007 0.00015 -0.00049 -0.00050 -0.00030 -0.00062 -0.00063 -0.00043 -0.00077 -0.00079 -0.00059 -0.00039 -0.00063 -0.00036 -0.00061 -0.00039 -0.00063 -0.00019 -0.00012 -0.00026 0.00009 0.00016 0.00002 0.00000 0.00006 -0.00007 -0.00014 -0.00008 -0.00028 -0.00023 -0.00038 -0.00032 0.00066 0.00053 0.00058 0.00075 0.00062 0.00067 0.00085 0.00072 0.00076 0.00036 0.00037 0.00040 0.00048 0.00049 0.00051 0.00034 0.00035 0.00037 0.00073 0.00066 0.00058 0.00078 0.00071 0.00063 0.00073 0.00066 0.00059 0.00009 -0.00002 0.00004 0.00006 -0.00004 0.00001 0.00006 -0.00004 0.00001 0.00004 -0.00015 -0.00007 -0.00026 -0.00001 -0.00020 0.00005 0.00020 0.00010 -0.00002 0.00013 0.00003 -0.00043 -0.00029 -0.00036 -0.00022 0.00025 0.00046 0.00048 0.00069 0.00455 -0.00123 0.00428 -0.00150 0.00122 -0.00101 0.00127 -0.00097 0.00125 -0.00098 -0.00137 0.00090 -0.00150 0.00077 -0.00049 -0.00046 -0.00084 0.00528 0.00532 0.00493 2.38540 2.40141 2.96575 2.91041 2.92597 2.09796 2.97546 2.94131 2.10785 2.96418 2.93497 2.10608 2.92741 2.91590 2.94995 2.91175 2.94932 2.94480 2.93854 2.08993 2.09280 2.09621 2.08670 2.94259 2.09187 2.09691 2.87937 2.08880 2.10122 2.84153 2.58540 2.09770 2.08782 2.59471 2.80693 2.91944 2.09169 2.08593 2.08476 2.08918 2.08680 2.08853 2.08788 2.08608 2.07084 2.79675 2.06581 2.88813 2.08838 2.09059 2.08050 1.86079 1.93792 1.91259 1.95707 1.90904 1.88625 1.95632 1.97204 1.83878 1.97356 1.84525 1.86524 1.97199 2.13288 1.85318 1.81925 1.83444 1.82710 1.87462 1.74194 1.98878 2.07109 1.92813 1.85647 1.88757 1.97266 1.96493 1.79523 1.90895 1.92567 1.99113 1.91590 1.90190 1.89959 1.90129 1.84862 1.92003 1.90573 1.93151 1.91444 1.92383 1.86751 1.95720 1.92100 1.90629 1.90612 1.90257 1.86845 1.75601 1.98445 1.96467 1.96898 1.92742 1.86354 2.07787 1.96650 2.23778 1.91239 1.89155 1.93349 1.91574 1.93979 1.86984 1.91727 2.16217 2.19566 1.85221 1.95211 1.98453 1.88551 1.92356 1.86440 1.96457 1.94674 1.90113 1.88237 1.88137 1.88499 1.92041 1.96004 1.93628 1.88193 1.87986 1.88257 1.95077 2.14625 2.18545 1.92961 2.21009 2.14346 2.19271 2.22063 1.86961 2.10441 2.10343 2.07533 1.94074 1.93356 1.90295 1.87640 1.91046 1.89916 3.11360 -0.91506 1.11513 0.97715 -3.05152 -1.02132 -1.10530 1.14923 -3.10376 1.06860 -3.02153 -0.93324 -3.09022 -0.89717 1.19111 -0.99802 1.19504 -2.99987 -0.97860 -3.10427 1.13235 -3.05819 1.09933 -0.94724 1.11955 -1.00612 -3.05269 -0.88820 -2.86376 1.22296 3.14126 1.16570 -1.03077 1.10630 -0.86925 -3.06573 0.88511 -1.25201 3.01393 3.13075 0.99363 -1.02361 -1.12932 3.01674 0.99950 -1.13672 2.97603 1.00494 2.79342 0.62298 -1.34811 0.87638 -1.29406 3.01803 -2.85349 1.32014 -0.80187 -0.59347 -2.70302 1.45815 1.32895 -0.78061 -2.90262 0.99668 -1.10512 3.12682 2.95167 0.84987 -1.20136 -1.18202 2.99936 0.94812 -0.42711 2.84396 -2.45406 0.81701 1.64446 -1.36766 -1.17901 0.93966 3.01863 0.93309 3.05176 -1.15245 -3.08048 -0.96181 1.11716 0.90061 -2.19622 2.99158 -0.10525 -1.24497 1.94139 2.16926 0.11702 -1.99662 0.13819 -1.91405 2.25550 -1.89656 2.33439 0.22075 -3.06426 -0.96785 1.14042 -0.96538 1.13103 -3.04389 0.99727 3.09369 -1.08123 -0.91764 1.17890 -3.05234 1.22838 -2.95827 -0.90632 -3.04680 -0.95026 1.10169 0.91122 -1.17889 3.05762 3.04537 0.95526 -1.09141 -1.20188 2.99119 0.94452 0.34155 -2.83859 2.46209 -0.71804 -1.73729 1.36577 -0.91256 1.16267 -3.05523 2.17645 -2.03151 0.03379 0.02515 -3.12430 -3.06664 0.06710 0.05868 -3.04334 3.06772 -0.03430 0.08658 -3.06055 -2.90471 0.23135 3.03260 -0.13109 -1.15447 1.96503 0.87658 -2.28711 -3.09547 0.06868 0.05363 -3.06541 -2.18287 2.01473 -0.07483 0.96426 -1.12133 3.07230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.006361 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154824e-06 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 22 22 22 20 21 4 5 10 23 7 8 24 6 11 25 9 14 16 12 15 17 9 26 27 28 29 13 30 31 18 32 33 13 19 34 35 18 21 20 36 37 38 39 40 41 42 43 44 20 45 22 46 47 48 1.2625 1.2709 1.5694 1.5402 1.5484 1.1102 1.5745 1.5564 1.1155 1.5685 1.5531 1.1145 1.5491 1.543 1.5611 1.5408 1.5607 1.5584 1.555 1.106 1.1074 1.1092 1.1042 1.5572 1.107 1.1096 1.5237 1.1053 1.1119 1.5037 1.3682 1.11 1.1048 1.3731 1.4853 1.5449 1.1069 1.1038 1.1032 1.1055 1.1042 1.1052 1.1048 1.1039 1.0958 1.4798 1.0931 1.5283 1.1051 1.1063 1.1009 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 10 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 9 9 14 4 4 4 12 12 15 4 4 4 9 9 26 6 6 6 8 8 28 3 3 3 13 13 30 5 5 5 18 18 32 7 7 13 10 10 10 12 12 34 6 6 18 7 7 7 20 20 36 6 6 6 38 38 39 7 7 7 41 41 42 11 11 14 12 12 20 1 1 15 2 2 14 21 21 21 46 46 47 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 5 10 23 10 23 23 7 8 24 8 24 24 6 11 25 11 25 25 9 14 16 14 16 16 12 15 17 15 17 17 9 26 27 26 27 27 8 28 29 28 29 29 13 30 31 30 31 31 18 32 33 32 33 33 13 19 19 12 34 35 34 35 35 18 21 21 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 14 44 44 20 45 45 15 19 19 14 22 22 46 47 48 47 48 48 106.6147 111.0383 109.5824 112.1302 109.3789 108.074 112.0843 112.9864 105.3604 113.0774 105.7269 106.8706 112.9886 122.2111 106.1734 104.2419 105.1042 104.6759 107.404 99.8124 113.9427 118.6684 110.4641 106.3783 108.1499 113.0298 112.5701 102.8643 109.3766 110.3344 114.0713 109.7794 108.9774 108.8349 108.9355 105.922 109.9966 109.1994 110.6689 109.6903 110.2251 107.0048 112.1374 110.0678 109.2225 109.2121 109.0084 107.0548 100.6133 113.6993 112.5722 112.8283 110.4115 106.7742 119.0557 112.6704 128.2152 109.5688 108.3732 110.7827 109.7627 111.1446 107.1379 109.854 123.8853 125.7958 106.1196 111.8494 113.7058 108.0272 110.2178 106.8226 112.546 111.5403 108.9255 107.8569 107.7998 108.0086 110.0313 112.2944 110.9376 107.8305 107.7117 107.8684 111.7711 122.9789 125.2098 110.5561 126.6181 122.8241 125.6196 127.2372 107.1321 120.5714 120.5063 118.9223 111.2156 110.7671 109.0283 107.5103 109.4691 108.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 5 5 5 10 10 10 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 8 8 8 24 24 24 3 3 3 7 7 7 24 24 24 3 3 3 11 11 11 25 25 25 3 3 3 6 6 6 25 25 25 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 14 14 14 4 4 15 15 17 17 4 4 4 12 12 12 17 17 17 4 4 4 12 12 12 15 15 15 4 4 4 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 5 5 32 32 33 33 7 7 7 19 19 19 7 7 13 13 6 6 21 21 6 6 18 18 7 7 36 36 37 37 12 12 45 45 2 2 2 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 13 13 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 7 8 24 7 8 24 7 8 24 6 11 25 6 11 25 6 11 25 13 30 31 13 30 31 13 30 31 12 15 17 12 15 17 12 15 17 9 26 27 9 26 27 9 26 27 9 14 16 9 14 16 9 14 16 18 32 33 18 32 33 18 32 33 8 28 29 8 28 29 8 28 29 18 21 18 21 18 21 38 39 40 38 39 40 38 39 40 13 19 13 19 13 19 20 36 37 20 36 37 20 36 37 41 42 43 41 42 43 41 42 43 6 28 29 6 28 29 6 28 29 12 34 35 12 34 35 12 34 35 14 44 14 44 14 44 10 34 35 10 34 35 20 45 20 45 11 44 11 44 2 22 2 22 1 19 1 19 1 19 1 15 1 15 46 47 48 46 47 178.398 -52.4332 63.8909 55.988 -174.8432 -58.5191 -63.3287 65.8401 -177.8359 61.2145 -173.1149 -53.4787 -177.0651 -51.3945 68.2417 -57.1923 68.4784 -171.8854 -56.0687 -177.8604 64.8779 -175.2213 62.9869 -54.2747 64.1474 -57.6444 -174.906 -50.894 -164.0939 70.0608 179.9848 66.7849 -59.0604 63.3884 -49.8115 -175.6568 50.7455 -71.694 172.7145 179.4026 56.9631 -58.6284 -64.6789 172.8816 57.2901 -65.1305 170.5066 57.5582 160.0348 35.6719 -77.2765 50.2041 -74.1588 172.8928 -163.4915 75.6225 -45.9648 -33.9874 -154.8735 83.5392 76.1564 -44.7296 -166.3169 57.1332 -63.2904 179.1709 169.1538 48.7302 -68.8085 -67.6807 171.8957 54.357 -24.4492 162.9833 -140.5864 46.8461 94.2426 -78.3249 -67.5416 53.8454 172.9699 53.4567 174.8436 -66.0319 -176.4984 -55.1115 64.013 51.6093 -125.8293 171.4214 -6.0172 -71.3097 111.2517 124.2515 6.6741 -114.4307 7.8746 -109.7028 129.1924 -108.7133 133.7093 12.6045 -175.5898 -55.4748 65.3186 -55.3396 64.7754 -174.4312 57.1201 177.235 -61.9715 -52.6188 67.508 -174.9195 70.3363 -169.537 -51.9645 -174.6108 -54.484 63.0885 52.2039 -67.5447 175.1867 174.4836 54.7351 -62.5336 -68.8662 171.3853 54.1166 19.5669 -162.6301 141.0713 -41.1257 -99.5388 78.2642 -52.2889 66.6045 -175.0572 124.7026 -116.404 1.9343 1.4653 -178.9927 -175.6848 3.8572 3.3478 -174.3965 175.7397 -2.0046 4.7002 -175.2862 -166.6726 13.341 173.6849 -7.4529 -66.2189 112.6433 50.1525 -130.9853 -177.2786 3.8832 3.1589 -175.6794 -125.041 115.4618 -4.239 54.9454 -64.5518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 272.21279999999985 AuxInfo=1/0/N:22,16,17,13,10,18,11,8,9,19,15,21,12,20,3,14,5,4,6,7,2,1/CRV:6.3,10.3,12.3,13.3,14.3,16.3,21.1,22.1/rA:48O1O1CCCCCCCCCC3CC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s7;s11s14;s12;s1s15s19;s2s14;s21;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.041705 0.000000 5.906839 5.517697 0.000000 4.736416 5.650564 1.562706 0.000000 7.057549 4.413663 1.529027 2.475073 0.000000 7.661324 2.977821 2.545418 2.964459 1.572072 0.000000 3.625765 6.999363 2.549693 1.552740 3.863103 4.367678 0.000000 5.506587 4.597752 2.591255 1.544827 2.902304 2.509509 2.564647 0.000000 6.861244 3.192500 3.030237 2.590316 2.494581 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4.013618 5.269382 3.492210 2.543541 3.518335 5.204173 5.038941 1.783883 1.785387 0.000000 10.437560 4.130479 4.861101 5.865997 3.412343 3.448153 7.333234 5.879867 4.724012 5.448286 2.310900 7.643989 6.977992 2.195722 8.441276 4.136682 7.883900 1.095802 8.770594 9.311245 2.890472 2.816344 5.167980 5.875469 3.592283 6.281511 6.761688 4.714392 5.198116 5.138209 5.425390 2.639994 2.798451 7.243029 7.553889 8.147378 9.160505 5.115211 3.769047 4.514882 8.919509 7.398422 8.031736 0.000000 2.838112 10.105267 4.969878 4.514164 6.236050 7.340078 3.481216 5.887824 7.060014 4.132829 7.222872 2.202526 2.966833 8.533465 3.480777 7.924042 4.400786 8.476891 1.093126 2.266825 9.817256 10.963560 5.446376 4.328656 6.079787 6.299957 5.940655 7.052630 7.997357 4.932131 4.035246 7.055182 7.505169 3.667747 2.699734 4.082766 4.251909 7.351927 8.285143 8.862610 4.150327 4.838900 5.332903 9.372920 0.000000 11.224834 3.190198 6.429823 6.891720 4.904060 4.327674 8.465417 6.435600 4.938062 7.285723 4.508141 9.069720 8.778114 2.866505 9.221624 5.241230 9.141160 3.051125 10.046902 10.244758 2.186129 1.105099 6.877226 6.713955 4.694166 6.964876 7.009165 4.608923 5.009474 7.290057 7.074983 4.894566 5.214360 9.175620 9.440510 8.645423 9.846770 6.281303 5.326804 5.145498 10.227683 8.906018 9.043416 2.690008 10.753027 0.000000 11.977002 3.134523 6.629974 7.318025 5.163495 4.412529 8.841867 6.802409 5.358872 7.570130 4.514195 9.484913 9.038342 2.927092 9.794018 4.802986 9.242428 3.019392 10.613870 10.899571 2.181372 1.106286 6.800755 7.398263 5.334612 7.073238 7.537422 5.393296 5.316218 7.404612 7.602530 5.094203 4.857499 9.230005 9.757266 9.376321 10.336926 5.905562 4.627382 4.570008 10.337000 8.833725 9.104918 2.524123 11.352585 1.783476 0.000000 12.028488 2.534130 7.276933 7.608279 5.840081 4.821822 9.143355 6.818562 5.275154 8.373500 5.613599 9.974482 9.785497 3.501505 9.855941 5.359605 9.608092 4.123625 11.000936 11.054014 2.155149 1.100907 7.537747 7.602055 5.821170 7.151548 7.330143 5.162029 4.966067 8.423150 8.320590 6.240270 6.129293 10.056960 10.571480 9.287392 10.312986 6.399291 5.529250 4.893233 10.712086 9.381751 9.315785 3.909258 11.813456 1.801174 1.794739 0.000000 0.6705175 0.1496616 0.1370170 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= 259 259 260 260 260 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15160 LenP2D= 48556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 260 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.404463329411 -926.579491485616 -0.175028156205 -926.760026450297 -0.180534964681 -924.819501504956 1.940524945341 -926.643192795802 -1.823691290846 -926.881093190624 -0.237900394822 -926.896061697267 -0.014968506643 -926.898631634318 -0.002569937050 -926.898852606866 -0.000220972548 -926.898865498703 -0.000012891837 -926.898902073040 -0.000036574337 -926.898902258440 -0.000000185400 -926.898902627205 -0.000000368765 -926.898902858637 -0.000000231432 -926.898902902174 -0.000000043538 -926.898902905607 -0.000000003432 -926.898902905790 -0.000000000184 -926.898902905807 -0.000000000016 -926.898902906 18 9.231467721986e+02 -5.933869448855e+03 2.194991934850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35341571e+00 1.87289810e+00 1.94754108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 0.068692047 -0.037850518 -0.035088816 0.003139825 -0.068518913 0.042164759 -0.000494299 0.002373345 -0.005625458 -0.001599039 0.001734740 0.002482282 -0.005018871 -0.003032580 0.004593555 -0.000678858 0.003678198 -0.011301857 0.007813017 -0.001377991 -0.011178560 0.000983644 -0.006421518 0.001886287 -0.007036597 -0.010502098 0.001666107 -0.005113375 0.004104658 0.002111728 0.004702945 0.001622423 0.000269001 -0.013326931 -0.001883874 0.007893253 0.007327238 0.013637701 0.002528907 0.008451415 -0.018376917 0.001256750 -0.007114985 -0.002391645 0.006269343 0.000770197 -0.003041235 0.006343453 -0.002612036 -0.000544086 0.007660842 0.006329153 0.016740057 -0.005784673 0.012392982 -0.013333241 -0.007742739 -0.055848570 0.033978824 0.028944658 -0.004738952 0.061128732 -0.034948287 -0.013768841 -0.003117167 -0.010714013 -0.001185172 0.001321719 -0.005229266 -0.000183479 0.001527893 0.003826774 -0.002094842 -0.001231160 0.006314439 -0.000126361 -0.000084721 -0.002965940 0.000387482 -0.000344525 -0.000106859 0.000929434 0.002572129 -0.003133194 0.001815615 0.000373633 0.000576699 -0.000164878 0.000841897 0.001069798 0.000292671 -0.002199424 -0.001295761 -0.000840227 0.003304694 -0.001647415 -0.000048887 0.001955713 0.003838746 -0.002967695 -0.000856083 -0.000207305 0.000343739 -0.002240076 0.000392774 -0.000296759 0.001547910 -0.003101116 0.002248029 -0.000249299 0.001222327 0.004158789 -0.000770427 0.003761170 -0.002107349 0.007194849 0.002574616 -0.001634268 -0.001776183 -0.000890591 0.005458329 0.000321790 0.000617863 -0.001595727 0.003655263 0.003933136 -0.001229431 -0.004379442 0.001443050 -0.012705078 0.003738503 -0.002520584 0.006530793 0.010212515 -0.003182794 0.003152460 0.003082181 -0.003656780 -0.001584682 0.006383008 0.002132405 0.000196383 -0.002509252 0.002547286 0.068692047 0.013859300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.916447844595 -926.916463211752 -0.000015367157 -926.916460938226 0.000002273526 -926.916463456981 -0.000002518756 -926.916463518867 -0.000000061886 -926.916463524932 -0.000000006065 -926.916463525774 -0.000000000842 -926.916463525795 -0.000000000021 -926.916463525829 -0.000000000034 -926.916463526 9 9.220985606584e+02 -5.887044388225e+03 2.172209699925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753775 -18.738314 -9.991540 -9.974748 -9.931699 -9.928958 -9.928106 -9.919801 -9.919303 -9.915060 -9.914357 -9.911571 -9.910545 -9.909076 -9.908675 -9.903589 -9.901068 -9.897975 -9.895701 -9.894723 -9.889017 -9.884970 -0.946010 -0.931419 -0.807924 -0.794390 -0.743000 -0.725158 -0.698069 -0.692833 -0.668721 -0.657325 -0.639309 -0.629187 -0.613350 -0.596400 -0.559469 -0.541738 -0.537025 -0.517889 -0.496456 -0.486417 -0.468726 -0.457629 -0.436636 -0.434388 -0.417635 -0.414672 -0.412699 -0.402201 -0.396703 -0.393886 -0.386874 -0.377413 -0.375259 -0.368406 -0.365420 -0.355902 -0.352157 -0.350175 -0.348247 -0.342517 -0.337141 -0.334788 -0.328408 -0.323729 -0.316893 -0.315853 -0.311210 -0.304990 -0.297313 -0.296104 -0.289552 -0.284652 -0.273116 -0.268630 -0.251536 -0.232708 -0.228700 -0.200163 -0.186355 -0.098617 -0.079592 0.008901 0.014166 0.063002 0.070345 0.071147 0.078049 0.084622 0.092205 0.093561 0.100741 0.107028 0.109180 0.112897 0.118639 0.122353 0.125101 0.126316 0.128740 0.131297 0.132828 0.137238 0.143500 0.145408 0.148472 0.153761 0.159746 0.165931 0.168126 0.170882 0.177813 0.180976 0.182694 0.186088 0.188995 0.194065 0.200316 0.206990 0.209459 0.216690 0.219768 0.221414 0.224998 0.232039 0.234700 0.240950 0.245612 0.248428 0.254929 0.260044 0.264014 0.279862 0.288110 0.292657 0.295261 0.298717 0.305933 0.306542 0.311915 0.318206 0.329999 0.338687 0.345571 0.348163 0.354180 0.360833 0.365889 0.374480 0.375548 0.381692 0.390925 0.394617 0.398068 0.404472 0.419701 0.421737 0.427984 0.436309 0.437314 0.445074 0.452661 0.456527 0.464427 0.473386 0.479216 0.488442 0.495877 0.503648 0.508747 0.510023 0.518945 0.524876 0.532240 0.541889 0.545734 0.559847 0.564408 0.571943 0.583689 0.592126 0.613354 0.617106 0.625339 0.639839 0.644119 0.658131 0.666440 0.700819 0.709052 0.742035 0.762776 0.781155 0.791229 0.806634 0.810696 0.826642 0.836950 0.848109 0.870637 0.877483 0.894960 0.897828 0.914611 0.923846 0.933737 0.949563 0.964564 0.972052 0.979872 0.982872 0.989153 0.993196 1.023411 1.042615 1.048060 1.056491 1.061476 1.073216 1.087158 1.095434 1.100025 1.119933 1.126586 1.136395 1.158311 1.161583 1.168885 1.187213 1.189535 1.204703 1.208233 1.235321 1.248413 1.265179 1.296357 1.301286 1.307806 1.325867 1.351269 1.363815 1.413392 1.439660 1.466484 1.484989 1.602540 1.622856 1.683747 1.692869 22.360694 22.427861 22.500613 22.545426 22.567384 22.593912 22.607502 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13254 0.85915 0.97843 0.85082 1.08648 1.28527 0.99461 0.28438 0.40613 0.33425 1.13254 0.85914 0.97507 0.87704 1.30193 1.05444 1.00460 0.43881 0.23325 0.35089 1.17430 0.81393 0.71631 0.62053 0.86543 0.85716 0.90049 0.04451 0.03857 0.12575 1.17438 0.81394 0.71904 0.61502 0.84574 0.85910 0.89186 -0.01044 0.06916 0.15415 1.17434 0.81391 0.71693 0.62486 0.86946 0.84522 0.89729 0.04495 0.02166 0.14413 1.17437 0.81381 0.71702 0.59655 0.84229 0.87803 0.85243 -0.05664 -0.00858 -0.09307 1.17436 0.81378 0.71614 0.62114 0.87059 0.84901 0.85579 0.01588 -0.07986 -0.03961 1.17427 0.81409 0.71798 0.66441 0.86533 0.88287 0.91337 0.10034 0.17854 0.19934 1.17429 0.81412 0.71880 0.67794 0.86232 0.89270 0.90499 0.09791 0.15592 0.21713 1.17430 0.81415 0.72113 0.66021 0.85084 0.89706 0.90649 0.06523 0.17534 0.21058 1.17426 0.81414 0.72056 0.68157 0.85403 0.90574 0.91608 0.09646 0.16255 0.26095 1.17454 0.81377 0.76377 0.39768 0.87451 0.90430 0.74447 -0.08254 -0.18768 0.09144 1.17423 0.81414 0.71869 0.69385 0.88048 0.88954 0.91731 0.16367 0.14132 0.22919 1.17445 0.81376 0.75276 0.46848 0.88496 0.91496 0.77296 -0.08052 -0.16742 0.18093 1.17425 0.81408 0.72115 0.68747 0.87688 0.89948 0.90794 0.15154 0.17094 0.22721 1.17423 0.81420 0.71958 0.74231 0.92761 0.92685 0.85595 0.25150 0.25970 0.14775 1.17424 0.81421 0.72203 0.72971 0.92713 0.92465 0.85491 0.25805 0.25699 0.14614 1.17450 0.81391 0.75299 0.62337 0.89827 0.92637 0.73164 0.14301 0.07015 0.21880 1.17439 0.81399 0.74837 0.58721 0.89663 0.90827 0.81634 0.16974 0.20602 0.23707 1.17469 0.81390 0.79463 0.34599 0.83296 0.90666 0.71054 0.07780 0.08515 0.14817 1.17464 0.81377 0.78942 0.37307 0.89358 0.84156 0.71915 0.07772 0.09122 0.14338 1.17420 0.81425 0.72645 0.71509 0.88682 0.93935 0.90951 0.17920 0.23504 0.19714 0.51766 0.24872 0.51440 0.27062 0.51517 0.25663 0.51745 0.26700 0.51559 0.26457 0.51368 0.28449 0.51127 0.23630 0.51600 0.26345 0.51332 0.26626 0.51247 0.25700 0.50737 0.25849 0.50928 0.26645 0.51309 0.25004 0.50771 0.24140 0.50898 0.24348 0.51486 0.26096 0.51256 0.26764 0.50862 0.23512 0.51016 0.25292 0.51332 0.27047 0.51181 0.25462 0.51452 0.24292 0.51129 0.20993 0.50557 0.25606 0.50501 0.26217 0.50553 0.23564 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 O O 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 -0.212062 -0.227718 -0.156980 -0.131957 -0.152772 0.283795 0.202796 -0.510540 -0.516101 -0.475332 -0.586338 0.505745 -0.622415 0.284695 -0.630944 -0.819689 -0.808069 -0.353004 -0.558026 0.109517 0.082485 -0.777036 0.233622 0.214984 0.228202 0.215555 0.219838 0.201833 0.252427 0.220550 0.220420 0.230523 0.234139 0.224267 0.236868 0.250881 0.247530 0.224177 0.219803 0.256261 0.236920 0.216213 0.233576 0.242558 0.278772 0.238377 0.232829 0.258827 0.00000 -1.56466401e+00 2.12526075e+00 4.81318547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9770 5.4019 1.2234 6.8186 -164.3748 -133.9799 -131.8678 -1.5605 16.1758 -3.0955 -20.9673 9.4276 11.5397 -1.5605 16.1758 -3.0955 -250.9407 30.0689 -0.6011 19.1649 136.5696 35.7595 -17.4743 3.4519 2.8092 -22.2858 -9419.6086 -1600.7057 -806.5609 191.0971 417.7589 -58.5476 -11.5082 -74.0378 1.6343 -1815.3951 -1574.4613 -394.1916 -117.8247 -2.0467 23.3567 0 -926.9164635 5.952E-9 5.05E-5 -15.5886858,7.009215,8.5794708,-1.1601923,12.0263257,-2.3014345 C01 [X(C20H26O2)] -1.564664 2.1252608 0.4813185 @ 0.000003894 -0.000012463 -0.000058768 -0.000037300 -0.000013684 0.000148733 0.000015432 0.000024488 -0.000036962 0.000023867 0.000001334 0.000005779 -0.000011851 -0.000009168 -0.000005023 0.000007398 -0.000000175 -0.000011994 -0.000002823 -0.000010581 -0.000020651 -0.000016144 -0.000002077 0.000013449 -0.000004596 -0.000014705 0.000008593 -0.000000483 -0.000006308 -0.000006561 -0.000009637 -0.000030602 0.000055207 0.000012495 -0.000016231 0.000006263 0.000010527 0.000035172 0.000004470 -0.000069068 0.000002811 0.000203216 -0.000046162 -0.000014016 -0.000022169 -0.000017342 -0.000005309 0.000002236 -0.000004714 0.000014188 0.000003159 0.000047521 0.000046890 -0.000070027 -0.000034325 -0.000004403 -0.000054360 0.000058540 -0.000033984 0.000138875 0.000153420 -0.000066330 -0.000406224 -0.000138259 0.000033405 0.000133404 0.000002250 0.000016402 -0.000005446 0.000000959 0.000000911 -0.000017691 -0.000001881 -0.000003121 -0.000010754 -0.000001859 0.000005526 0.000013624 0.000003600 0.000007771 0.000010894 0.000002752 -0.000002350 0.000004748 0.000006084 0.000032189 0.000009852 0.000005568 -0.000007116 -0.000009605 0.000000427 -0.000015336 -0.000006531 0.000000108 -0.000006490 -0.000015630 -0.000000911 0.000011522 -0.000011293 -0.000006030 -0.000007290 -0.000010081 -0.000000194 -0.000014077 -0.000017179 -0.000002526 0.000000681 0.000004771 0.000012142 0.000010091 -0.000002674 -0.000003657 0.000002688 -0.000007594 -0.000000294 0.000017181 0.000005695 -0.000001034 0.000012238 0.000016073 0.000007052 0.000005244 0.000006239 0.000001370 0.000006883 -0.000001488 -0.000002601 0.000007788 0.000003590 -0.000008914 -0.000001883 -0.000001311 -0.000001662 -0.000013806 -0.000011483 0.000045193 -0.000026199 0.000017853 -0.000008544 0.000026560 -0.000025600 0.000012215 0.000015740 0.000030378 272.21279999999985 AuxInfo=1/0/N:22,16,17,13,10,18,11,8,9,19,15,21,12,20,3,14,5,4,6,7,2,1/CRV:6.3,10.3,12.3,13.3,14.3,16.3,21.1,22.1/rA:48O1O1CCCCCCCCCC3CC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s7;s11s14;s12;s1s15s19;s2s14;s21;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249050 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,16,17,13,10,18,11,8,9,19,15,21,12,20,3,14,5,4,6,7,2,1/CRV:6.3,10.3,12.3,13.3,14.3,16.3,21.1,22.1/rA:48O1O1CCCCCCCCCC3CC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s7;s11s14;s12;s1s15s19;s2s14;s21;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1438.inp" -scrdir="/scratch/" chk=000249050-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 000249050 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 16 16 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 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 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 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 (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| 0.000411 0.000062 0.069102 0.013668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.347496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.8196768895 272 632 272 81 81 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,16,17,13,10,18,11,8,9,19,15,21,12,20,3,14,5,4,6,7,2,1/CRV:6.3,10.3,12.3,13.3,14.3,16.3,21.1,22.1/rA:48O1O1CCCCCCCCCC3CC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s7;s11s14;s12;s1s15s19;s2s14;s21;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.079055 0.000000 6.019397 5.578816 0.000000 4.846962 5.656149 1.569361 0.000000 7.152761 4.420567 1.540178 2.493452 0.000000 7.794794 2.999333 2.592172 3.003834 1.568517 0.000000 3.704427 7.083478 2.607687 1.574518 3.921830 4.472176 0.000000 5.644645 4.598299 2.606367 1.556442 2.916210 2.542716 2.612049 0.000000 6.961138 3.141210 3.060582 2.610569 2.512662 1.549095 4.013889 1.555048 0.000000 5.854247 6.937419 1.548384 2.570032 2.562499 3.970512 3.039976 3.966827 4.480043 0.000000 8.496645 4.769731 2.708243 3.980781 1.553142 2.463971 5.289943 4.423188 3.802829 3.184736 0.000000 3.555958 8.136062 2.926741 2.522782 4.335285 5.310584 1.540758 3.935302 5.132892 2.500832 5.446398 0.000000 4.979314 8.148613 2.576690 3.024809 3.948482 5.168648 2.623973 4.507659 5.430941 1.557150 4.688348 1.503655 0.000000 9.098683 2.396086 3.807105 4.391756 2.380351 1.543017 5.917242 3.976571 2.659703 4.924307 2.399811 6.612054 6.313372 0.000000 2.500433 7.757742 3.987045 2.614880 5.090317 5.486627 1.560706 3.210122 4.636855 4.358664 6.550453 2.424975 3.854142 6.889252 0.000000 8.418284 3.366966 3.120172 3.677672 2.623852 1.561082 4.834238 3.090385 2.554921 4.538509 3.167576 5.755468 5.516499 2.485221 5.993871 0.000000 4.589608 7.382237 3.223450 2.605986 4.589147 4.873952 1.558375 3.121844 4.562651 3.824025 5.835369 2.528974 3.228576 6.396884 2.560213 4.726958 0.000000 9.446114 3.663623 3.838131 4.800506 2.367643 2.388595 6.273359 4.802252 3.715367 4.585851 1.523726 6.666169 6.088707 1.373084 7.387479 3.193361 6.811641 0.000000 2.458590 9.180575 4.198484 3.548263 5.500809 6.468406 2.423004 4.852285 6.094591 3.653804 6.633038 1.368205 2.584248 7.739758 2.433785 7.021647 3.432710 7.815061 0.000000 1.262467 9.094701 4.784196 3.675891 5.979511 6.664701 2.482181 4.612388 5.954611 4.654408 7.311156 2.341728 3.810686 7.996831 1.544857 7.245335 3.483709 8.306452 1.479818 0.000000 10.107029 1.270851 5.176811 5.528903 3.809851 2.672548 7.047369 4.784364 3.282368 6.371140 3.838343 7.896938 7.722683 1.485287 7.859483 3.304474 7.471607 2.545024 8.975458 9.071022 0.000000 11.373676 2.433615 6.384707 6.857458 4.905332 4.044829 8.408788 6.236313 4.719385 7.401753 4.555521 9.135075 8.850069 2.595615 9.221012 4.677164 8.909279 3.048989 10.190808 10.354416 1.528260 0.000000 6.508346 5.715973 1.110212 2.205310 2.177033 2.810561 2.875938 2.901575 3.443857 2.167189 3.049932 3.303700 2.831101 4.088422 4.379862 2.730858 2.909984 4.156983 4.659856 5.251685 5.406404 6.669817 0.000000 4.603548 5.863272 2.152806 1.115465 2.692951 3.386466 2.162285 2.162055 2.860293 2.735272 4.130105 2.728129 3.310909 4.540011 2.722648 4.410114 3.525694 4.877613 3.459282 3.542191 5.643838 6.849821 3.082783 0.000000 6.870171 4.593669 2.137910 2.603540 1.114545 2.147911 4.080821 3.089862 2.588391 2.826448 2.128751 4.416850 4.211449 2.660620 4.996344 3.528846 5.060440 2.666614 5.390098 5.787157 3.946670 4.914328 3.063727 2.321420 0.000000 6.066146 4.779745 2.948822 2.193332 3.425246 2.855143 2.833593 1.105968 2.179865 4.368296 4.801708 4.241807 4.744950 4.348003 3.565766 2.799117 2.740657 5.201277 5.243429 5.018090 5.096157 6.606595 2.813558 3.083782 3.884872 0.000000 5.171644 5.096767 3.547346 2.184034 3.883765 3.496643 2.834678 1.107444 2.182265 4.743190 5.414007 4.236564 5.104093 4.806934 2.845988 4.099114 3.453718 5.712461 4.883271 4.314756 5.432425 6.856105 3.917010 2.459054 3.831981 1.766804 0.000000 6.884631 3.383293 3.475022 2.923496 2.758059 2.181799 4.367000 2.193386 1.109233 4.671329 3.989551 5.340148 5.697557 2.846699 4.780363 3.509976 5.215332 3.800050 6.149047 5.968030 3.377406 4.619444 4.125721 2.730027 2.361115 3.092168 2.480444 0.000000 7.648317 2.587190 4.057667 3.555225 3.492612 2.196937 4.804025 2.196526 1.104222 5.530551 4.624088 6.058422 6.421717 3.011084 5.289117 2.760222 5.143673 4.276098 6.991386 6.708034 3.149848 4.618310 4.262358 3.867805 3.628080 2.468694 2.541791 1.779358 0.000000 6.886347 7.189052 2.190686 3.532491 2.839233 4.276687 4.044843 4.786543 5.101477 1.106959 2.894605 3.453858 2.187351 5.009201 5.429903 4.684964 4.593636 4.408705 4.589391 5.693819 6.493341 7.394934 2.487045 3.755102 3.274493 5.081449 5.666814 5.343750 6.115456 0.000000 5.723601 7.067833 2.181766 2.841867 2.758126 4.248130 3.442921 4.248083 4.615923 1.109624 3.359613 2.811260 2.186671 5.024805 4.478307 5.130963 4.546703 4.637514 3.666493 4.623709 6.431170 7.349985 3.084465 2.546010 2.573031 4.881267 4.884776 4.538618 5.715099 1.782446 0.000000 8.571928 5.671681 3.163981 4.439979 2.239189 3.435393 5.653180 5.137696 4.610090 3.120351 1.105309 5.531440 4.646929 3.278037 6.870633 4.253866 6.361637 2.202335 6.611927 7.424811 4.651838 5.154299 3.676235 4.385629 2.415307 5.630616 6.057765 4.602970 5.512951 2.684201 3.043649 0.000000 8.927731 5.219593 2.955921 4.403649 2.230334 2.934518 5.536248 4.849674 4.387895 3.381392 1.111917 5.656189 4.727976 3.002105 6.935567 3.073656 5.810629 2.177126 6.930564 7.697152 4.363765 5.091668 2.901647 4.776526 3.079927 4.995121 5.917388 4.792955 5.121611 2.843532 3.847132 1.779735 0.000000 5.570979 8.329596 2.866232 3.470230 4.297805 5.360050 2.947969 4.771430 5.741994 2.178667 4.935601 2.149867 1.110045 6.557796 4.308484 5.387884 2.978797 6.348945 3.267023 4.399193 7.955977 9.128785 2.671675 4.036773 4.803461 4.753566 5.452299 6.195699 6.644668 2.467736 3.088977 5.032727 4.730768 0.000000 5.200303 9.078290 3.534228 4.008919 4.756968 6.100337 3.558954 5.534493 6.402669 2.205945 5.304483 2.163356 1.104817 7.127781 4.571787 6.517681 4.209695 6.754427 2.749173 4.175495 8.566178 9.599818 3.848705 4.096488 4.901744 5.832914 6.075731 6.564630 7.427690 2.552561 2.497202 5.049313 5.350855 1.782020 0.000000 2.858005 7.271991 4.137826 2.626574 4.951263 5.247195 2.224127 2.975344 4.200151 4.631369 6.456052 3.116823 4.447450 6.538557 1.106851 5.979580 3.403888 7.121093 3.106680 2.161027 7.396479 8.707967 4.714572 2.393604 4.658919 3.599053 2.372773 4.132737 4.824964 5.729160 4.546785 6.768562 6.997042 5.044532 5.150926 0.000000 2.801410 8.070610 4.726041 3.346534 5.829760 6.003574 2.244859 3.556621 5.052342 5.252815 7.314762 3.272189 4.668721 7.461806 1.103805 6.313878 2.599310 8.082860 3.251811 2.187141 8.326386 9.751410 4.926680 3.644487 5.837840 3.651330 3.043201 5.322131 5.515700 6.282268 5.491664 7.740431 7.624739 4.926578 5.424607 1.775013 0.000000 7.773257 4.245645 2.896977 3.275745 2.974029 2.230397 4.145153 2.729423 2.786130 4.329116 3.775897 5.151530 5.023797 3.477525 5.332181 1.103196 3.782767 4.122879 6.415889 6.600355 4.329063 5.748219 2.261707 4.207032 3.901061 2.124152 3.723096 3.840800 3.027858 4.588657 5.062355 4.786911 3.587882 4.771360 6.081577 5.477108 5.543719 0.000000 9.094783 3.930434 3.403166 4.337721 2.855061 2.219542 5.438655 4.043402 3.525532 4.591315 2.855664 6.140786 5.632158 2.697680 6.742305 1.105500 5.270702 2.968601 7.467919 7.878009 3.610482 4.753676 2.883080 5.055626 3.877139 3.757197 5.102111 4.370195 3.808880 4.471629 5.255214 3.925723 2.425396 5.404371 6.552376 6.810143 7.121581 1.785250 0.000000 9.117993 2.750057 4.154993 4.491401 3.556738 2.185066 5.633670 3.577448 2.832213 5.612579 4.039916 6.694241 6.566936 2.733202 6.644185 1.104239 5.450479 3.699345 7.915746 7.996682 3.024931 4.404857 3.788661 5.184134 4.322953 3.199538 4.425226 3.786400 2.591319 5.783086 6.154443 5.139809 3.983808 6.428075 7.587366 6.549805 6.846036 1.783584 1.787814 0.000000 4.276521 8.474511 4.169939 3.558130 5.607576 5.973092 2.197681 4.150326 5.632620 4.490245 6.807927 2.732661 3.539231 7.490260 2.777903 5.796093 1.105170 7.858062 3.300982 3.321272 8.576390 10.011326 3.858658 4.344681 6.036645 3.777472 4.326113 6.236443 6.193433 5.234113 5.189087 7.255833 6.740948 3.204853 4.339864 3.807704 2.619948 4.819463 6.289044 6.506883 0.000000 5.518144 7.240850 2.896701 2.853067 4.269698 4.616382 2.226097 3.436518 4.659611 3.474868 5.307533 2.843375 2.992985 6.081373 3.539037 4.251248 1.104827 6.362554 3.981980 4.353196 7.230429 8.627031 2.261180 3.872332 4.941324 2.941389 4.051731 5.414025 5.268397 4.021250 4.393158 5.861910 5.100419 2.445819 4.001978 4.311937 3.694851 3.292062 4.598273 5.061388 1.786002 0.000000 5.039507 6.954667 3.716076 2.909310 4.856602 4.785095 2.208290 2.835108 4.276339 4.627344 6.172510 3.497132 4.252683 6.325821 2.830651 4.510438 1.103877 6.943936 4.309321 4.048837 7.225376 8.719589 3.351733 3.864717 5.341723 2.194670 3.029153 5.027751 4.638733 5.392768 5.309791 6.836783 6.169271 4.013617 5.269382 3.492211 2.543541 3.518335 5.204173 5.038941 1.783884 1.785387 0.000000 10.437560 4.130478 4.861101 5.865997 3.412342 3.448153 7.333234 5.879867 4.724011 5.448286 2.310900 7.643989 6.977992 2.195722 8.441275 4.136683 7.883900 1.095801 8.770593 9.311245 2.890472 2.816344 5.167980 5.875469 3.592283 6.281510 6.761688 4.714391 5.198116 5.138209 5.425390 2.639994 2.798451 7.243029 7.553888 8.147377 9.160504 5.115211 3.769048 4.514882 8.919510 7.398422 8.031736 0.000000 2.838111 10.105267 4.969879 4.514165 6.236050 7.340078 3.481217 5.887824 7.060013 4.132829 7.222872 2.202527 2.966834 8.533465 3.480777 7.924042 4.400786 8.476891 1.093126 2.266824 9.817256 10.963560 5.446377 4.328656 6.079788 6.299957 5.940655 7.052630 7.997358 4.932132 4.035246 7.055183 7.505169 3.667748 2.699734 4.082766 4.251909 7.351928 8.285144 8.862611 4.150327 4.838900 5.332904 9.372921 0.000000 11.224833 3.190198 6.429823 6.891720 4.904059 4.327674 8.465417 6.435601 4.938062 7.285723 4.508141 9.069719 8.778113 2.866506 9.221624 5.241231 9.141161 3.051124 10.046902 10.244758 2.186130 1.105099 6.877226 6.713955 4.694165 6.964875 7.009165 4.608923 5.009474 7.290057 7.074982 4.894566 5.214360 9.175619 9.440509 8.645423 9.846769 6.281303 5.326804 5.145498 10.227683 8.906017 9.043416 2.690007 10.753027 0.000000 11.977002 3.134522 6.629975 7.318025 5.163495 4.412529 8.841867 6.802409 5.358872 7.570131 4.514196 9.484913 9.038341 2.927093 9.794018 4.802986 9.242429 3.019392 10.613870 10.899571 2.181372 1.106286 6.800756 7.398264 5.334612 7.073238 7.537422 5.393297 5.316218 7.404612 7.602531 5.094203 4.857499 9.230005 9.757266 9.376321 10.336925 5.905562 4.627383 4.570007 10.337000 8.833725 9.104918 2.524124 11.352586 1.783477 0.000000 12.028489 2.534130 7.276933 7.608279 5.840081 4.821822 9.143355 6.818562 5.275154 8.373501 5.613599 9.974482 9.785497 3.501506 9.855941 5.359605 9.608093 4.123625 11.000936 11.054014 2.155149 1.100907 7.537748 7.602055 5.821170 7.151548 7.330143 5.162029 4.966067 8.423150 8.320591 6.240270 6.129293 10.056960 10.571479 9.287392 10.312986 6.399291 5.529250 4.893233 10.712086 9.381751 9.315785 3.909258 11.813456 1.801175 1.794739 0.000000 C20H26O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,16,17,13,10,18,11,8,9,19,15,21,12,20,3,14,5,4,6,7,2,1/CRV:6.3,10.3,12.3,13.3,14.3,16.3,21.1,22.1/rA:48O1O1CCCCCCCCCC3CC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s7;s11s14;s12;s1s15s19;s2s14;s21;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6705175 0.1496616 0.1370170 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= 17020 NPrTT= 85618 LenC2= 15160 LenP2D= 48556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 260 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.435330772810 -926.596069116659 -0.160738343850 -926.692647295446 -0.096578178787 -925.711045974427 0.981601321020 -926.827553040481 -1.116507066054 -926.898163179220 -0.070610138739 -926.914094863804 -0.015931684584 -926.916150324911 -0.002055461107 -926.916374802108 -0.000224477197 -926.916413063384 -0.000038261276 -926.916490063437 -0.000077000053 -926.916488043237 0.000002020200 -926.916491003236 -0.000002959999 -926.916490938271 0.000000064965 -926.916491086853 -0.000000148583 -926.916491088705 -0.000000001852 -926.916491088867 -0.000000000162 -926.916491088867 0.000000000000 -926.916491088912 -0.000000000045 -926.916491089 19 9.220984627397e+02 -5.887044315081e+03 2.172209684363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449824. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.18D+02 1.28D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.09D+02 3.60D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.92D-01 3.78D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.24D-04 7.13D-04. 73 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.26D-08 7.15D-06. 5 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.05D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 9.32D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.882 -4.801 211.582 -9.811 -1.795 160.503 393.299 -20.299 448.830 -43.769 -4.604 306.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6200.700S Sun Feb 4 04:04:49 2018 -18.75378 -18.73831 -9.99154 -9.97475 -9.93171 -9.92896 -9.92811 -9.91980 -9.91930 -9.91506 -9.91435 -9.91157 -9.91054 -9.90908 -9.90867 -9.90360 -9.90107 -9.89797 -9.89570 -9.89472 -9.88902 -9.88497 -0.94601 -0.93142 -0.80793 -0.79439 -0.74300 -0.72516 -0.69807 -0.69283 -0.66872 -0.65732 -0.63931 -0.62919 -0.61335 -0.59640 -0.55947 -0.54174 -0.53703 -0.51789 -0.49646 -0.48642 -0.46873 -0.45763 -0.43664 -0.43439 -0.41763 -0.41467 -0.41270 -0.40220 -0.39670 -0.39389 -0.38687 -0.37741 -0.37526 -0.36840 -0.36542 -0.35590 -0.35216 -0.35018 -0.34825 -0.34252 -0.33714 -0.33479 -0.32841 -0.32373 -0.31689 -0.31585 -0.31121 -0.30499 -0.29731 -0.29610 -0.28955 -0.28465 -0.27312 -0.26863 -0.25154 -0.23271 -0.22870 -0.20017 -0.18636 -0.09862 -0.07959 0.00890 0.01416 0.06300 0.07035 0.07115 0.07805 0.08462 0.09220 0.09356 0.10074 0.10703 0.10918 0.11290 0.11864 0.12235 0.12510 0.12632 0.12874 0.13130 0.13283 0.13724 0.14350 0.14541 0.14847 0.15376 0.15975 0.16593 0.16812 0.17088 0.17782 0.18097 0.18270 0.18609 0.18899 0.19407 0.20032 0.20699 0.20946 0.21669 0.21977 0.22141 0.22500 0.23204 0.23470 0.24096 0.24561 0.24843 0.25493 0.26004 0.26402 0.27986 0.28811 0.29265 0.29526 0.29872 0.30593 0.30654 0.31192 0.31820 0.33000 0.33869 0.34557 0.34816 0.35419 0.36084 0.36589 0.37448 0.37555 0.38169 0.39093 0.39462 0.39806 0.40447 0.41970 0.42174 0.42800 0.43631 0.43731 0.44508 0.45267 0.45653 0.46443 0.47339 0.47921 0.48844 0.49588 0.50364 0.50875 0.51002 0.51895 0.52487 0.53224 0.54189 0.54573 0.55985 0.56442 0.57193 0.58369 0.59213 0.61335 0.61711 0.62533 0.63985 0.64411 0.65813 0.66644 0.70083 0.70903 0.74204 0.76278 0.78116 0.79123 0.80664 0.81070 0.82665 0.83695 0.84811 0.87064 0.87748 0.89496 0.89783 0.91461 0.92385 0.93374 0.94956 0.96457 0.97205 0.97987 0.98288 0.98916 0.99320 1.02341 1.04261 1.04806 1.05650 1.06148 1.07322 1.08716 1.09543 1.10002 1.11993 1.12659 1.13639 1.15832 1.16158 1.16889 1.18721 1.18953 1.20470 1.20823 1.23532 1.24841 1.26518 1.29636 1.30128 1.30780 1.32587 1.35127 1.36381 1.41340 1.43967 1.46649 1.48500 1.60254 1.62286 1.68375 1.69287 22.36069 22.42786 22.50061 22.54543 22.56738 22.59391 22.60750 22.61270 22.62780 22.63645 22.65112 22.65458 22.67392 22.68755 22.70548 22.71881 22.73607 22.75811 22.76676 22.77113 41.54979 41.56175 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 O O 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 -0.212066 -0.227714 -0.157035 -0.132045 -0.152644 0.283723 0.202935 -0.510498 -0.516090 -0.475259 -0.586381 0.505516 -0.622425 0.284649 -0.630944 -0.819668 -0.808033 -0.352988 -0.557970 0.109540 0.082498 -0.777041 0.233635 0.215032 0.228204 0.215542 0.219828 0.201830 0.252418 0.220538 0.220417 0.230518 0.234134 0.224289 0.236872 0.250877 0.247539 0.224176 0.219801 0.256262 0.236922 0.216203 0.233550 0.242552 0.278765 0.238378 0.232829 0.258830 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 O O C C C C C C C C C C C C C C C C C C C C -0.212066 -0.227714 0.076600 0.082987 0.075560 0.283723 0.202935 -0.075127 -0.061842 -0.034305 -0.121730 0.505516 -0.161263 0.284649 -0.132528 -0.119429 -0.121358 -0.110436 -0.279205 0.109540 0.082498 -0.047004 0.00000 -1.54165860e+00 2.13519974e+00 5.11144609e-01 2.64881743e+02 -4.80113851e+00 2.11581534e+02 -9.81094795e+00 -1.79514919e+00 1.60502824e+02 -14.0636 -8.6648 0.0005 0.0008 0.0009 6.6490 30.5167 51.9539 57.7074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4261 51.9398 57.6981 70.5390 90.4416 100.2742 123.8266 158.3678 173.7892 190.4345 204.1886 212.0728 224.2446 239.3681 251.3585 261.0259 275.2224 293.0396 305.6997 328.3504 354.9114 370.6672 386.5785 398.5465 424.7383 450.4588 469.2909 481.3739 518.1508 525.0666 540.6210 551.0476 572.4515 588.4497 621.3339 648.8070 660.7532 684.5338 713.0574 743.4708 799.8077 820.8457 826.3161 839.5692 847.8484 867.1548 882.4473 890.4732 897.3881 920.9924 924.2471 937.8809 950.3032 961.0766 979.9946 992.0063 998.7926 1022.1067 1022.9102 1025.1696 1031.7348 1061.6001 1068.1617 1087.6377 1094.5702 1103.3073 1114.3218 1127.0672 1134.3795 1157.3330 1164.1894 1174.3533 1184.4740 1192.8542 1205.6332 1215.0857 1226.3900 1230.8855 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