Gaussian 09 GINC-KIMIK6011 EGARCIA opt freq EM64L-G09RevD.01 11-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RBP86 GenECP FOpt #p opt freq=noraman genecp scrf=(solvent=dichloromethane,pcm) nosymm bp86 empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999998 1 1 AuxInfo=1/0/N:26,30,41,37,39,7,35,36,10,3,6,34,4,2;12,13,14,11;1/E:(1,2)(4,5)(7,8);(1,2,3);/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,12.3,14.3;;/rA:44AuC3C3CHC3CHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-56879.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman genecp scrf=(solvent=dichloromethane,pcm) nosymm b 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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=404,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=404,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 44 197 12 12 12 1 12 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 1 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 1 1 2 2 2 3 4 4 4 6 6 7 7 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 30 30 30 34 34 35 35 36 36 37 37 39 39 41 3 11 3 4 34 7 5 6 10 26 30 8 9 10 24 25 12 13 14 18 19 20 21 22 23 15 16 17 27 28 29 31 32 33 35 36 37 38 39 40 41 42 41 43 44 2.1875 2.3165 1.4953 1.5527 1.54 1.4805 1.095 1.5974 1.6166 1.54 1.54 1.093 1.0977 1.5577 1.07 1.07 1.8311 1.8322 1.8303 1.093 1.0949 1.0927 1.0935 1.0947 1.0934 1.0925 1.095 1.0935 1.07 1.07 1.07 1.07 1.07 1.07 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 2 2 2 2 5 5 6 4 4 26 3 3 3 8 8 9 4 4 4 7 7 24 1 1 1 12 12 13 11 11 11 18 18 19 11 11 11 21 21 22 11 11 11 15 15 16 6 6 6 27 27 28 6 6 6 31 31 32 2 2 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 4 34 34 2 7 7 5 6 10 6 10 10 26 30 30 8 9 10 9 10 10 7 24 25 24 25 25 12 13 14 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 16 17 16 17 17 27 28 29 28 29 29 31 32 33 32 33 33 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 113.7817 122.7938 123.3824 148.1718 115.5193 96.2549 124.5894 114.3529 105.7319 94.7013 110.2239 105.8105 106.5645 133.4613 117.1495 109.8723 104.5853 117.7272 107.0485 108.9328 108.109 94.64 123.6328 114.0257 105.363 110.4548 107.189 111.5979 113.3277 114.0232 105.5035 105.9028 105.8038 109.015 110.1403 108.6711 109.6657 109.2814 110.0421 109.3935 109.9333 109.482 109.5581 108.9233 109.5323 109.2328 109.8328 109.4969 109.7376 109.0062 109.5175 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 3 3 1 1 11 11 43 43 -1 -2 175.8988 estimate D2E/DX2|estimate D2E/DX2 181.9859 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 2 2 2 7 7 7 4 4 34 34 3 3 3 34 34 34 3 3 4 4 1 1 1 2 2 2 2 2 5 5 10 10 2 2 2 5 5 5 6 6 6 4 4 4 30 30 30 4 4 4 26 26 26 3 3 3 8 8 8 9 9 9 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 2 2 36 36 2 2 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 43 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 11 11 11 11 11 11 3 3 3 3 4 4 4 4 4 4 34 34 34 34 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 30 30 30 30 30 30 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 14 14 14 14 14 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 41 12 13 14 12 13 14 1 7 1 7 5 6 10 5 6 10 35 36 35 36 8 9 10 8 9 10 26 30 26 30 26 30 7 24 25 7 24 25 7 24 25 27 28 29 27 28 29 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 15 16 17 15 16 17 15 16 17 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 44 135.5128 -104.2125 15.4841 -42.2499 78.0248 -162.2786 -157.4874 19.2478 24.8017 -158.4631 -129.2797 115.7969 -0.1926 48.4159 -66.5076 177.503 87.3088 -92.6964 -90.1824 89.8123 17.0665 -97.5269 142.4988 -161.0263 84.3803 -35.5939 113.5634 -86.7568 -17.9246 141.7552 -130.4928 29.1871 -17.9372 -129.8525 96.9008 119.1431 7.2278 -126.0189 -139.6063 108.4784 -24.7683 61.0715 -178.9285 -58.9285 -102.473 17.527 137.527 -37.7688 82.2312 -157.7688 120.2644 -119.7356 0.2644 35.3212 162.0895 -82.4696 161.2147 -72.017 43.4238 -82.7914 43.9769 159.4178 -61.8398 177.7939 57.1807 174.6705 54.3041 -66.3091 62.7755 -57.5909 -178.2041 -57.9653 -178.3086 61.3243 64.4205 -55.9229 -176.2899 176.3852 56.0419 -64.3252 57.9579 178.3594 -61.345 -65.1367 55.2649 175.5605 -176.8211 -56.4196 63.876 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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. Berny optimization. local minimum Step number 40 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00177 0.00271 0.00417 0.00478 0.00728 0.00736 0.00756 0.00892 0.00971 0.01294 0.01567 0.01715 0.02090 0.02138 0.02140 0.02154 0.02156 0.02158 0.02162 0.02207 0.02346 0.02417 0.03213 0.03985 0.04216 0.04554 0.05267 0.05367 0.05853 0.05956 0.05969 0.06017 0.06027 0.06095 0.06112 0.06362 0.06660 0.06792 0.06998 0.07217 0.07416 0.07918 0.08573 0.09271 0.09484 0.10266 0.10703 0.11822 0.12629 0.13057 0.14498 0.15322 0.15513 0.15763 0.15903 0.15935 0.15981 0.15994 0.15998 0.16000 0.16001 0.16003 0.16005 0.16014 0.16029 0.16049 0.16082 0.16129 0.16233 0.16322 0.16683 0.16987 0.19364 0.20472 0.21594 0.22002 0.22022 0.22553 0.23083 0.23303 0.23751 0.23832 0.23915 0.24404 0.24946 0.25584 0.27449 0.27842 0.28835 0.30693 0.32263 0.33684 0.33713 0.33717 0.33722 0.33727 0.33828 0.34195 0.34249 0.34267 0.34316 0.34383 0.34412 0.34422 0.34454 0.34478 0.34499 0.34516 0.35309 0.36121 0.36630 0.36850 0.37050 0.37148 0.37233 0.37306 0.37572 0.42157 0.42468 0.45599 0.46398 0.46467 0.46582 0.47531 0.52223 -2.92169574e-09 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 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 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 3.82993 4.43911 2.67294 3.00591 2.82809 2.83618 2.07288 2.77205 2.88649 2.86452 2.86393 2.09584 2.09488 2.94541 2.08197 2.08500 3.47945 3.48014 3.48025 2.08277 2.08535 2.08282 2.08254 2.08531 2.08304 2.08280 2.08539 2.08286 2.09062 2.08511 2.07947 2.09018 2.07522 2.08420 2.66058 2.66734 2.65576 2.07038 2.65110 2.07130 2.65516 2.06977 2.65787 2.06986 2.06964 1.88701 2.11899 2.20506 2.16849 2.17076 1.94020 2.01589 1.19666 1.86014 2.04644 2.07850 2.06147 2.06575 2.16923 1.97911 1.93707 1.86298 1.88423 1.81132 2.02113 1.94099 1.83830 1.91881 1.93950 1.93066 1.96006 1.87706 2.00023 1.97777 1.97483 1.83216 1.83162 1.83084 1.90786 1.92324 1.90725 1.91205 1.90035 1.91290 1.90650 1.92464 1.90674 1.91314 1.90015 1.91246 1.90729 1.92513 1.90619 1.91176 1.89863 1.91459 1.86956 1.94826 1.97319 1.88059 1.89142 1.89769 1.87889 2.00143 1.92819 1.87606 1.87921 1.89570 2.09722 2.10147 2.08381 2.09787 2.08847 2.09681 2.10044 2.08121 2.10154 2.09771 2.08803 2.09744 2.09509 2.09002 2.09805 2.09139 2.09590 2.09588 3.11669 3.14711 2.36145 -1.81082 0.26398 -0.88349 1.22742 -2.98097 3.07516 0.02284 0.30902 -2.74329 -2.46969 1.87684 -0.11785 0.27286 -1.66379 2.62470 1.91805 -1.18333 -0.77609 2.40571 1.07811 -0.88443 -2.97266 -2.15290 2.16775 0.07951 1.70834 -1.85065 -0.18613 2.53807 -2.86584 -0.14164 0.15902 -1.92140 2.28576 2.47714 0.39672 -1.67930 -1.13498 3.06779 0.99177 1.74888 -2.47958 -0.33341 -1.01915 1.03558 -3.10144 -1.63005 0.45660 2.60561 1.11234 -3.08420 -0.93518 -0.14933 1.92317 -2.26270 2.03391 -2.17677 -0.07946 -2.18755 -0.11505 1.98226 -1.01648 -3.11868 1.06166 3.08556 0.98336 -1.11949 1.16053 -0.94167 -3.04452 -1.05282 3.12683 1.02396 1.14239 -0.96115 -3.06402 3.06799 0.96445 -1.13842 1.06314 -3.11738 -1.01193 -1.12981 0.97285 3.07830 -3.05579 -0.95313 1.15232 -3.09453 0.03865 0.00726 3.14043 3.09037 -0.04974 -0.01131 3.13176 0.00103 3.13785 -3.13211 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0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 3.82997 4.43909 2.67295 3.00593 2.82809 2.83617 2.07287 2.77204 2.88648 2.86452 2.86392 2.09583 2.09489 2.94543 2.08197 2.08500 3.47944 3.48014 3.48025 2.08277 2.08535 2.08282 2.08254 2.08531 2.08304 2.08280 2.08539 2.08286 2.09062 2.08511 2.07946 2.09020 2.07522 2.08419 2.66059 2.66735 2.65576 2.07038 2.65110 2.07130 2.65516 2.06977 2.65787 2.06986 2.06964 1.88700 2.11902 2.20507 2.16847 2.17079 1.94021 2.01586 1.19668 1.86014 2.04640 2.07856 2.06144 2.06578 2.16919 1.97911 1.93712 1.86294 1.88423 1.81133 2.02115 1.94094 1.83830 1.91882 1.93950 1.93063 1.96008 1.87707 2.00016 1.97797 1.97468 1.83217 1.83166 1.83082 1.90785 1.92327 1.90723 1.91206 1.90034 1.91290 1.90653 1.92461 1.90675 1.91313 1.90015 1.91246 1.90729 1.92516 1.90616 1.91177 1.89862 1.91459 1.86958 1.94826 1.97320 1.88057 1.89143 1.89769 1.87884 2.00147 1.92821 1.87604 1.87921 1.89571 2.09723 2.10146 2.08380 2.09788 2.08846 2.09681 2.10044 2.08120 2.10154 2.09771 2.08803 2.09743 2.09509 2.09002 2.09805 2.09139 2.09590 2.09588 3.11661 3.14700 2.36120 -1.81093 0.26388 -0.88363 1.22742 -2.98095 3.07521 0.02287 0.30902 -2.74333 -2.46977 1.87679 -0.11787 0.27285 -1.66377 2.62476 1.91805 -1.18328 -0.77616 2.40569 1.07800 -0.88456 -2.97271 -2.15298 2.16764 0.07949 1.70831 -1.85072 -0.18614 2.53802 -2.86585 -0.14169 0.15903 -1.92137 2.28579 2.47716 0.39677 -1.67926 -1.13498 3.06781 0.99178 1.74897 -2.47951 -0.33334 -1.01901 1.03569 -3.10132 -1.62977 0.45684 2.60591 1.11259 -3.08399 -0.93491 -0.14933 1.92318 -2.26270 2.03400 -2.17668 -0.07937 -2.18747 -0.11496 1.98234 -1.01636 -3.11858 1.06174 3.08546 0.98325 -1.11962 1.16044 -0.94178 -3.04464 -1.05297 3.12668 1.02383 1.14228 -0.96126 -3.06411 3.06791 0.96437 -1.13847 1.06299 -3.11751 -1.01206 -1.12980 0.97288 3.07833 -3.05580 -0.95312 1.15234 -3.09447 0.03871 0.00727 3.14045 3.09031 -0.04982 -0.01133 3.13172 0.00102 3.13785 -3.13211 0.00471 0.00707 3.14092 -3.13600 -0.00215 -0.00535 3.14106 3.14104 0.00426 0.00131 3.13808 -3.13250 0.00427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001292 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.419487e-09 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 1 1 2 2 2 3 4 4 4 6 6 7 7 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 30 30 30 34 34 35 35 36 36 37 37 39 39 41 3 11 3 4 34 7 5 6 10 26 30 8 9 10 24 25 12 13 14 18 19 20 21 22 23 15 16 17 27 28 29 31 32 33 35 36 37 38 39 40 41 42 41 43 44 2.0267 2.3491 1.4145 1.5907 1.4966 1.5008 1.0969 1.4669 1.5275 1.5158 1.5155 1.1091 1.1086 1.5586 1.1017 1.1033 1.8412 1.8416 1.8417 1.1022 1.1035 1.1022 1.102 1.1035 1.1023 1.1022 1.1035 1.1022 1.1063 1.1034 1.1004 1.1061 1.0982 1.1029 1.4079 1.4115 1.4054 1.0956 1.4029 1.0961 1.4051 1.0953 1.4065 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 2 2 2 2 5 5 6 4 4 26 3 3 3 8 8 9 4 4 4 7 7 24 1 1 1 12 12 13 11 11 11 18 18 19 11 11 11 21 21 22 11 11 11 15 15 16 6 6 6 27 27 28 6 6 6 31 31 32 2 2 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 4 34 34 2 7 7 5 6 10 6 10 10 26 30 30 8 9 10 9 10 10 7 24 25 24 25 25 12 13 14 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 16 17 16 17 17 27 28 29 28 29 29 31 32 33 32 33 33 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 108.1177 121.4092 126.3407 124.2454 124.3757 111.1655 115.5019 68.5635 106.5783 117.2523 119.0892 118.1136 118.3589 124.2876 113.3944 110.9858 106.7409 107.9585 103.7809 115.8022 111.2107 105.3268 109.9395 111.1254 110.6189 112.3031 107.5479 114.6047 113.3178 113.1494 104.9751 104.9444 104.8994 109.3124 110.1935 109.2772 109.5526 108.8821 109.6008 109.2343 110.2736 109.2483 109.6146 108.8704 109.5759 109.2797 110.3019 109.2169 109.5359 108.7833 109.6979 107.1179 111.6272 113.0554 107.7501 108.3706 108.7295 107.6525 114.6737 110.4774 107.4904 107.6708 108.6154 120.1618 120.4051 119.3935 120.1993 119.6605 120.1384 120.3461 119.2444 120.4095 120.1901 119.635 120.1743 120.0399 119.7493 120.2093 119.828 120.0864 120.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 3 1 11 43 -1 178.5734 -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 2 2 2 7 7 7 4 4 34 34 3 3 3 34 34 34 3 3 4 4 1 1 1 2 2 2 2 2 5 5 10 10 2 2 2 5 5 5 6 6 6 4 4 4 30 30 30 4 4 4 26 26 26 3 3 3 8 8 8 9 9 9 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 2 2 36 36 2 2 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 11 11 11 11 11 11 3 3 3 3 4 4 4 4 4 4 34 34 34 34 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 30 30 30 30 30 30 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 14 14 14 14 14 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 12 13 14 12 13 14 1 7 1 7 5 6 10 5 6 10 35 36 35 36 8 9 10 8 9 10 26 30 26 30 26 30 7 24 25 7 24 25 7 24 25 27 28 29 27 28 29 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 15 16 17 15 16 17 15 16 17 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 135.3014 -103.7526 15.1247 -50.6202 70.3258 -170.7969 176.1934 1.3087 17.7057 -157.179 -141.5027 107.535 -6.7522 15.634 -95.3282 150.3845 109.8959 -67.8 -44.4669 137.8372 61.7713 -50.6741 -170.3211 -123.3519 124.2027 4.5557 97.8809 -106.0342 -10.6643 145.4206 -164.2003 -8.1154 9.1111 -110.0881 130.9646 141.9297 22.7305 -96.2168 -65.0293 175.7715 56.8241 100.2033 -142.0694 -19.103 -58.393 59.3342 -177.6994 -93.3952 26.161 149.2906 63.7321 -176.7117 -53.5821 -8.5562 110.1897 -129.6433 116.5344 -124.7197 -4.5527 -125.3376 -6.5917 113.5753 -58.2398 -178.687 60.8286 176.7896 56.3423 -64.1421 66.4933 -53.9539 -174.4383 -60.322 179.1539 58.6686 65.4543 -55.0699 -175.5551 175.7828 55.2587 -65.2266 60.9136 -178.613 -57.9795 -64.7331 55.7403 176.3738 -175.0838 -54.6104 66.0231 -177.3035 2.2143 0.4157 179.9335 177.0653 -2.8501 -0.6482 179.4364 0.059 179.7854 -179.4565 0.2699 0.4049 179.9613 -179.6807 -0.1243 -0.3063 179.9707 179.9688 0.2457 0.0745 179.7976 -179.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 3 4 6 7 10 12 13 14 26 30 34 35 36 37 39 41 5 8 9 15 16 17 18 19 20 21 22 23 24 25 27 28 29 31 32 33 38 40 42 43 44 11 6-31G* 1 SDD 1 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 15 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 44 44 44 1.00e+00 60 F Grimme-D3 -0.0477586556 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.1222109999998 AuxInfo=1/0/N:26,30,41,37,39,7,35,36,10,3,6,34,4,2;12,13,14,11;1/E:(1,2)(4,5)(7,8);(1,2,3);/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,12.3,14.3;;/rA:44AuC3C3CHC3CHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546719 0.000000 2.187500 1.495283 0.000000 4.713647 1.552700 2.553280 0.000000 5.645409 2.353770 3.458330 1.094986 0.000000 5.662831 2.647278 3.693769 1.597400 2.009329 0.000000 3.125271 2.215854 1.480461 2.333907 3.085302 3.626355 0.000000 2.980379 3.196152 2.118120 3.315633 4.086280 4.421521 1.092976 0.000000 3.586253 2.591193 2.053101 2.717056 3.141593 4.228363 1.097713 1.761554 0.000000 4.474863 2.526923 2.600777 1.616579 2.244138 2.563622 1.557688 2.173886 2.166640 0.000000 2.316455 5.800654 4.500558 7.019298 7.958670 7.870292 5.352416 4.969754 5.730915 6.711672 0.000000 3.441162 6.884291 5.494151 7.864833 8.858618 8.584254 6.027345 5.358065 6.541926 7.243064 1.831115 0.000000 3.476276 6.781990 5.488102 8.031312 8.843269 9.107969 6.212347 5.841440 6.287564 7.715279 1.832244 2.916108 0.000000 3.488271 6.496663 5.461787 7.845269 8.806179 8.479403 6.588464 6.380300 7.044387 7.822005 1.830294 2.922261 2.921256 0.000000 3.611366 6.340916 5.400793 7.618948 8.628207 8.059198 6.548440 6.357266 7.151121 7.624157 2.420958 3.143914 3.877582 1.092542 0.000000 4.447960 7.576322 6.499013 8.912726 9.875485 9.550218 7.563267 7.274562 7.994612 8.823514 2.430802 3.066621 3.074824 1.094959 1.789018 0.000000 3.646413 6.292749 5.414658 7.742841 8.637334 8.421699 6.668622 6.625196 7.025565 7.918118 2.425197 3.880331 3.135165 1.093467 1.779734 1.787353 0.000000 3.584267 6.766451 5.458834 7.666668 8.710444 8.196425 6.005429 5.346828 6.679454 7.051240 2.419054 1.093004 3.870986 3.119513 2.947780 3.366330 4.135808 0.000000 4.414570 7.903472 6.526963 8.932485 9.921869 9.648455 7.095031 6.425975 7.564658 8.333626 2.435635 1.094867 3.055224 3.091528 3.431345 2.834308 4.084182 1.788531 0.000000 3.535009 6.885610 5.424187 7.728470 8.678492 8.543543 5.698612 4.897044 6.147349 6.920083 2.414111 1.092662 3.138879 3.874001 4.141559 4.070127 4.735512 1.782496 1.792380 0.000000 3.598536 6.815526 5.450746 7.934025 8.696660 9.110475 5.928478 5.458015 5.903495 7.451699 2.425599 3.132714 1.093528 3.879179 4.740128 4.072836 4.146857 4.147505 3.374177 2.962514 0.000000 4.439754 7.814217 6.520886 9.072071 9.907713 10.095205 7.250279 6.825035 7.359905 8.733769 2.433753 3.065968 1.094710 3.073610 4.072911 2.824871 3.394841 4.055848 2.801371 3.408628 1.787647 0.000000 3.630582 6.585240 5.436137 7.927895 8.669644 9.056674 6.286451 6.095318 6.249917 7.805361 2.426734 3.875916 1.093430 3.139446 4.147271 3.404041 2.960057 4.735345 4.058476 4.146821 1.779586 1.787282 0.000000 5.198128 3.413468 3.428665 2.382084 2.594151 3.319184 2.110554 2.509231 2.316572 1.070000 7.378001 7.825838 8.232041 8.628947 8.499009 9.597577 8.745442 7.703050 8.905844 7.373479 7.840213 9.256089 8.342701 0.000000 4.631748 3.107498 3.040504 2.273046 3.016681 2.603263 2.176288 2.407339 3.036078 1.070000 6.746814 7.058959 7.933650 7.802185 7.482505 8.778136 8.015099 6.723194 8.152398 6.756546 7.708822 8.893560 8.139077 1.722351 0.000000 6.971708 3.607487 4.902723 2.515144 2.196617 1.540000 4.816229 5.714382 5.172339 3.703366 9.205852 10.037996 10.345806 9.749674 9.356559 10.836438 9.578655 9.685938 11.094961 10.002290 10.349894 11.358675 10.186803 4.193890 3.931983 0.000000 7.410759 4.056208 5.265124 2.720285 2.059488 2.148263 4.899636 5.777869 5.111180 3.653667 9.699340 10.488700 10.742681 10.399342 10.068308 11.481084 10.249631 10.189386 11.563962 10.348560 10.643908 11.783268 10.596329 3.868416 3.990904 1.070000 0.000000 7.711401 4.477899 5.736619 3.461630 3.251726 2.148263 5.700143 6.530043 6.152176 4.524089 9.882219 10.644925 11.126194 10.314543 9.827998 11.392669 10.167737 10.202889 11.692233 10.657245 11.178901 12.109167 10.995039 5.026593 4.553177 1.070000 1.747303 0.000000 6.928321 3.434079 4.876802 2.701832 2.299996 2.148263 5.015212 6.010381 5.247293 4.168144 9.134336 10.141453 10.184476 9.581421 9.244271 10.676068 9.293349 9.854897 11.171009 10.165991 10.244081 11.202558 9.916281 4.709930 4.564929 1.070000 1.747303 1.747303 0.000000 6.043340 3.733837 4.411953 2.882286 3.449565 1.540000 4.310699 4.815341 5.144586 3.197720 8.073943 8.510345 9.511348 8.613186 8.037124 9.636535 8.712917 7.949648 9.560222 8.497172 9.545086 10.422941 9.607543 3.942884 2.671407 2.628229 3.201473 2.648749 3.419296 0.000000 5.961596 4.038379 4.424855 3.079869 3.683330 2.148263 4.031373 4.342422 4.909525 2.824800 7.963734 8.215304 9.384147 8.681723 8.135253 9.669457 8.889923 7.655106 9.278535 8.088415 9.320031 10.286623 9.580340 3.431129 2.042055 3.323510 3.625892 3.458035 4.193164 1.070000 0.000000 5.640640 3.736341 4.285898 3.319426 4.073305 2.148263 4.488814 4.927426 5.416178 3.691053 7.516124 7.949173 9.056054 7.882973 7.226554 8.889671 7.999593 7.320831 8.961842 8.055668 9.195354 9.913228 9.167080 4.584107 3.114737 3.320183 4.069842 3.295759 3.896206 1.070000 1.747303 0.000000 7.098294 4.632037 5.438288 3.674269 4.010598 2.148263 5.310499 5.834067 6.083678 4.085789 9.109943 9.529008 10.565218 9.576985 8.956355 10.597027 9.657642 8.928022 10.568472 9.530112 10.612466 11.470882 10.645306 4.699132 3.587464 2.624414 3.167790 2.231188 3.508706 1.070000 1.747303 1.747303 0.000000 4.223063 1.540000 2.664934 2.722833 3.171416 3.411064 3.686372 4.639632 3.867240 4.016111 6.225828 7.565560 7.117628 6.564169 6.426259 7.646459 6.126916 7.477850 8.497963 7.738200 7.327418 8.109819 6.719055 4.857003 4.571259 3.937913 4.560101 4.708183 3.366395 4.563728 5.136166 4.416695 5.297618 0.000000 4.900919 2.542919 3.490544 3.565174 3.675848 4.471438 4.377580 5.360550 4.207505 4.837925 6.773717 8.275501 7.341979 7.135684 7.177887 8.173222 6.548923 8.344526 9.153104 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7.921730 7.721390 6.733626 8.409395 7.271706 5.903630 5.943454 6.648450 4.919081 8.468982 8.864422 9.100377 8.035664 7.848956 6.524392 7.995245 8.620901 5.797764 6.744885 5.468478 5.144398 7.531979 8.292237 8.108567 7.342411 3.915335 3.428680 3.426170 2.171749 4.333834 2.173024 4.335521 1.095209 2.504608 2.506620 0.000000 0.3797190 0.1927911 0.1501876 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 355 355 355 356 356 MxSgAt= 44 MxSgA2= 44. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 358 358 359 359 MxSgAt= 44 MxSgA2= 44. 1 -1.37625240e+00 3.26835520e+00 9.00158896e-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 79 6 6 6 1 6 6 1 1 6 15 6 6 6 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.018769096 0.027658909 0.014227604 -0.003385054 -0.058821254 0.016718771 0.009333962 0.070284407 0.034390550 -0.060480149 0.021058767 0.002838725 0.026161669 -0.013868178 -0.003928404 0.023804474 0.023731815 -0.024997266 -0.026969463 -0.016849163 -0.043087606 -0.004657521 -0.004298061 -0.014937412 0.004820845 -0.003089103 -0.010263742 0.036716598 -0.043603295 0.033085509 -0.003167759 0.009246905 -0.006133860 0.003173200 -0.002997067 0.003219363 -0.002155858 0.000624533 0.001672060 0.000861835 -0.000049853 -0.002891133 -0.004756892 0.002677951 0.002640317 -0.000820101 -0.005563037 0.000401823 0.004567471 0.001575465 0.002767993 -0.004860628 0.002598870 0.001926607 -0.001494184 -0.005853791 -0.000416501 -0.000315339 0.001111065 -0.005833233 0.000292053 0.001426675 -0.005196057 -0.000835813 -0.005808456 0.000653109 0.004723112 0.001520498 0.002614242 0.010560762 0.025156869 -0.010127577 -0.019501124 -0.002084756 0.007954567 -0.041756684 -0.041053918 0.016222053 0.007462817 0.010124415 -0.023064380 -0.010489625 0.016625249 0.011768500 0.023412638 -0.003668249 0.009916061 0.056536836 -0.001440347 0.002993012 -0.008843289 -0.010273489 -0.020668712 -0.009113837 -0.020279855 0.013761945 -0.006323699 0.017420606 0.008295618 -0.031668209 0.006203598 -0.032119442 0.009925498 0.001063050 -0.010676312 -0.010103398 0.000349150 0.008307870 0.011829543 -0.000255122 0.000515254 -0.001975994 0.000145553 0.001687892 -0.006958427 -0.001234068 0.010916295 0.002191499 0.000349161 -0.001177346 0.008340241 0.000116013 0.010473530 -0.002492858 -0.000162563 -0.000249629 0.000996800 0.000001295 -0.002134709 -0.001355044 0.000182807 -0.002065952 0.070284407 0.017599200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.99435617625 -1139.99435745774 -0.000001281485 -1139.99435735868 0.000000099056 -1139.99435746366 -0.000000104980 -1139.99435746518 -0.000000001517 -1139.99435746548 -0.000000000306 -1139.99435746549 -0.000000000004 -1139.99435747 7 1.043494877159e+03 -6.152477815187e+03 2.197063316498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1744654004. IVT= 423383 IEndB= 423383 NGot= 5502926848 MDV= 3782386935 LenX= 3782386935 LenY= 3782254725 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT56346.400S 2023-07-11T18:50:38.000 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 Au C C C H C C H H C P C C C H H H H H H H H H H H C H H H C H H H C C C C H C H C H H H -0.247520 -0.105037 0.014461 -0.199993 0.203845 0.238702 -0.389353 0.188307 0.211241 -0.327804 0.564978 -0.679438 -0.679402 -0.681883 0.234547 0.222303 0.235901 0.232582 0.218020 0.234569 0.235083 0.221203 0.234808 0.204396 0.193690 -0.584013 0.264114 0.216656 0.251150 -0.560946 0.248476 0.263563 0.233169 0.108496 -0.175952 -0.183404 -0.155060 0.160015 -0.152346 0.155518 -0.141684 0.159174 0.157270 0.157598 1.00000 -9.94895 -9.94604 -9.93899 -9.93417 -9.93394 -9.93389 -9.93378 -9.93370 -9.93207 -9.93192 -9.93133 -9.93084 -9.92958 -6.37146 -4.58882 -4.58881 -4.58615 -4.04014 -2.26741 -2.24424 -2.23998 -0.85574 -0.79313 -0.75101 -0.73020 -0.71623 -0.69227 -0.68252 -0.66578 -0.65494 -0.65473 -0.65339 -0.58327 -0.56448 -0.55913 -0.52788 -0.51372 -0.50252 -0.47868 -0.45859 -0.45156 -0.43206 -0.42497 -0.41586 -0.41407 -0.41185 -0.41095 -0.41070 -0.39319 -0.38911 -0.38546 -0.38544 -0.38248 -0.37679 -0.37116 -0.36633 -0.36305 -0.35973 -0.35100 -0.34142 -0.33679 -0.33471 -0.33020 -0.32550 -0.31977 -0.31112 -0.29963 -0.29056 -0.28225 -0.28135 -0.27213 -0.26335 -0.25395 -0.24134 -0.23231 -0.14503 -0.06125 -0.05833 -0.04035 -0.03892 -0.02193 0.00672 0.01295 0.02088 0.02851 0.03290 0.05080 0.05912 0.06143 0.06173 0.07066 0.07302 0.07747 0.08006 0.08579 0.08823 0.09549 0.09738 0.09986 0.10602 0.10915 0.11190 0.11510 0.12146 0.12659 0.13157 0.13585 0.13720 0.14090 0.14316 0.14759 0.14920 0.15121 0.15613 0.16633 0.16841 0.17076 0.17720 0.18783 0.19453 0.20115 0.21454 0.21552 0.22286 0.22586 0.23910 0.24815 0.25678 0.26074 0.27129 0.27503 0.29574 0.31905 0.32663 0.33935 0.35593 0.36000 0.36744 0.41410 0.42802 0.43029 0.44489 0.44964 0.45334 0.46577 0.47753 0.48075 0.48868 0.49660 0.50205 0.51257 0.52651 0.53322 0.54665 0.55163 0.55811 0.56086 0.56494 0.57600 0.58005 0.58509 0.59634 0.59748 0.59918 0.60574 0.61620 0.62587 0.63084 0.63272 0.64188 0.64557 0.65067 0.65366 0.66890 0.68421 0.69682 0.69763 0.71073 0.72357 0.72979 0.73950 0.74441 0.75415 0.76289 0.76702 0.76929 0.78169 0.78305 0.78458 0.79383 0.79582 0.80117 0.80873 0.81087 0.81311 0.81837 0.82635 0.82969 0.83581 0.84019 0.84565 0.84627 0.85867 0.86019 0.86729 0.87037 0.87542 0.88099 0.88623 0.88954 0.89883 0.90899 0.91728 0.93363 0.94016 0.95219 0.95807 0.96556 0.97072 0.98801 0.99891 1.01086 1.03438 1.04647 1.05529 1.08470 1.08798 1.09475 1.11170 1.12597 1.14949 1.16747 1.18856 1.19976 1.24321 1.26041 1.26523 1.28435 1.30614 1.32400 1.34227 1.36104 1.36673 1.38098 1.39187 1.40101 1.40250 1.42491 1.43326 1.44565 1.48744 1.52615 1.55015 1.55135 1.57914 1.60733 1.61017 1.62498 1.63903 1.66108 1.68845 1.71255 1.71412 1.72453 1.73057 1.73827 1.75435 1.77549 1.79457 1.79969 1.81462 1.81685 1.82872 1.84148 1.87039 1.87868 1.90425 1.92247 1.95103 1.95431 1.96880 1.99444 1.99831 2.00340 2.01367 2.04581 2.05377 2.05603 2.06426 2.07037 2.10219 2.12232 2.12270 2.12556 2.14077 2.14535 2.14809 2.15089 2.15138 2.16501 2.16711 2.17160 2.17906 2.19559 2.20488 2.23583 2.26460 2.26894 2.31521 2.33721 2.35479 2.39882 2.40597 2.43554 2.47410 2.48268 2.49452 2.49754 2.52358 2.54146 2.56686 2.61663 2.62054 2.63091 2.64880 2.66392 2.68398 2.69746 2.74139 2.83418 2.89746 2.98280 3.27700 44.03985 44.10412 44.35994 88.99891 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 Au C C C H C C H H C P C C C H H H H H H H H H H H C H H H C H H H C C C C H C H C H H H -0.136274 -0.118226 0.039184 -0.151636 0.205100 0.142719 -0.427442 0.232216 0.247635 -0.314985 0.563865 -0.678959 -0.679003 -0.682011 0.229954 0.219457 0.233001 0.231308 0.219768 0.232029 0.231926 0.219806 0.233320 0.198768 0.194532 -0.522539 0.205194 0.198942 0.194511 -0.524552 0.202373 0.190404 0.205986 0.130757 -0.185712 -0.170670 -0.152668 0.165248 -0.157399 0.183718 -0.144688 0.165500 0.165739 0.163803 1.00000 -1.61955313e-01 1.67113110e+00 8.56759959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4116 4.2476 2.1777 4.7910 -122.7897 -68.3163 -117.4110 1.1623 2.6976 -5.6209 -19.9507 34.5227 -14.5720 1.1623 2.6976 -5.6209 -131.9110 -370.4897 -277.0899 -63.8279 -138.2182 -80.8569 -35.4375 -156.6364 -93.5968 3.5987 -1635.2383 -5910.7237 -2408.3049 -300.8566 -460.7861 -460.2778 -421.1350 -476.1034 -427.4086 -1315.3570 -638.0607 -1545.6881 -86.0121 -214.5563 -115.6019 0 -1139.9943575 6.693E-9 3.631E-6 -14.8328284,25.6667903,-10.8339618,0.8641162,2.0055988,-4.178973 C01 [X(C17H25Au1P1)] -0.9123533 -0.7451348 -0.6580029 -0.000004464 -0.000001984 0.000006015 0.000008734 0.000008838 0.000001062 -0.000005457 0.000001126 -0.000002098 -0.000007216 -0.000004531 -0.000006799 -0.000002195 0.000001334 0.000005975 0.000006115 0.000004977 0.000005438 -0.000005138 -0.000008104 0.000001995 -0.000000882 0.000004247 0.000003375 0.000000006 0.000004176 -0.000000152 -0.000007440 0.000003997 0.000008838 0.000003171 -0.000001649 -0.000011472 -0.000000189 -0.000000206 -0.000001696 -0.000001995 -0.000001960 0.000000032 0.000000337 0.000001241 -0.000002163 0.000001287 -0.000000004 -0.000001076 -0.000000046 -0.000000695 -0.000001245 0.000001128 -0.000001062 -0.000003358 -0.000001084 0.000001072 -0.000000562 -0.000001096 0.000000902 -0.000002263 -0.000002993 0.000002957 -0.000001217 -0.000002188 -0.000000105 -0.000003827 -0.000002557 0.000000521 -0.000003748 -0.000001762 0.000000459 -0.000005032 -0.000000761 0.000001169 0.000000090 -0.000001413 0.000004496 0.000003525 0.000003760 -0.000006793 0.000003610 0.000001417 0.000001664 0.000005196 0.000001217 0.000000187 0.000000724 -0.000000612 0.000001835 0.000001400 0.000004500 -0.000014924 -0.000003589 -0.000000554 0.000008612 0.000003391 -0.000000975 0.000004553 0.000004570 0.000000318 0.000003659 0.000002464 0.000001766 -0.000000967 0.000001559 0.000002438 -0.000002014 -0.000000520 0.000001733 -0.000002539 -0.000000055 0.000000773 -0.000002574 -0.000001774 0.000000080 -0.000000289 -0.000000198 0.000001564 -0.000002919 -0.000001247 0.000000822 -0.000000184 0.000001119 0.000002287 -0.000000639 -0.000001456 0.000001732 -0.000002033 -0.000001857 0.000002947 -0.000002059 -0.000000330 0.000002886 -0.000003790 -0.000002643 432.1222109999998 AuxInfo=1/0/N:26,30,41,37,39,7,35,36,10,3,34,4,6,2;12,13,14,11;1/E:(1,2)(4,5)(7,8);(1,2,3);/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3;;/rA:44AuCC3CHCCHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s2s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6011 EGARCIA opt freq EM64L-G09RevD.01 RBP86 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBP86/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.1222109999998 AuxInfo=1/0/N:26,30,41,37,39,7,35,36,10,3,34,4,6,2;12,13,14,11;1/E:(1,2)(4,5)(7,8);(1,2,3);/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3;;/rA:44AuCC3CHCCHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s2s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; opt freq Redundant internal coordinates found in file. 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 44 197 12 12 12 1 12 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 1 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-56880.chk" Berny optimization. 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 1 1 2 2 2 3 4 4 4 6 6 7 7 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 30 30 30 34 34 35 35 36 36 37 37 39 39 41 3 11 3 4 34 7 5 6 10 26 30 8 9 10 24 25 12 13 14 18 19 20 21 22 23 15 16 17 27 28 29 31 32 33 35 36 37 38 39 40 41 42 41 43 44 2.0267 2.3491 1.4145 1.5907 1.4966 1.5008 1.0969 1.4669 1.5275 1.5158 1.5155 1.1091 1.1086 1.5586 1.1017 1.1033 1.8412 1.8416 1.8417 1.1022 1.1035 1.1022 1.102 1.1035 1.1023 1.1022 1.1035 1.1022 1.1063 1.1034 1.1004 1.1061 1.0982 1.1029 1.4079 1.4115 1.4054 1.0956 1.4029 1.0961 1.4051 1.0953 1.4065 1.0953 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 4 1 1 2 2 2 2 5 5 6 4 4 26 3 3 3 8 8 9 4 4 4 7 7 24 1 1 1 12 12 13 11 11 11 18 18 19 11 11 11 21 21 22 11 11 11 15 15 16 6 6 6 27 27 28 6 6 6 31 31 32 2 2 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 4 34 34 2 7 7 5 6 10 6 10 10 26 30 30 8 9 10 9 10 10 7 24 25 24 25 25 12 13 14 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 16 17 16 17 17 27 28 29 28 29 29 31 32 33 32 33 33 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 108.1177 121.4092 126.3407 124.2454 124.3757 111.1655 115.5019 68.5635 106.5783 117.2523 119.0892 118.1136 118.3589 124.2876 113.3944 110.9858 106.7409 107.9585 103.7809 115.8022 111.2107 105.3268 109.9395 111.1254 110.6189 112.3031 107.5479 114.6047 113.3178 113.1494 104.9751 104.9444 104.8994 109.3124 110.1935 109.2772 109.5526 108.8821 109.6008 109.2343 110.2736 109.2483 109.6146 108.8704 109.5759 109.2797 110.3019 109.2169 109.5359 108.7833 109.6979 107.1179 111.6272 113.0554 107.7501 108.3706 108.7295 107.6525 114.6737 110.4774 107.4904 107.6708 108.6154 120.1618 120.4051 119.3935 120.1993 119.6605 120.1384 120.3461 119.2444 120.4095 120.1901 119.635 120.1743 120.0399 119.7493 120.2093 119.828 120.0864 120.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 3 3 1 1 11 11 43 43 -1 -2 178.5734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.316 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 2 2 2 7 7 7 4 4 34 34 3 3 3 34 34 34 3 3 4 4 1 1 1 2 2 2 2 2 5 5 10 10 2 2 2 5 5 5 6 6 6 4 4 4 30 30 30 4 4 4 26 26 26 3 3 3 8 8 8 9 9 9 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 2 2 36 36 2 2 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 43 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 11 11 11 11 11 11 3 3 3 3 4 4 4 4 4 4 34 34 34 34 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 30 30 30 30 30 30 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 14 14 14 14 14 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 41 12 13 14 12 13 14 1 7 1 7 5 6 10 5 6 10 35 36 35 36 8 9 10 8 9 10 26 30 26 30 26 30 7 24 25 7 24 25 7 24 25 27 28 29 27 28 29 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 15 16 17 15 16 17 15 16 17 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 44 135.3014 -103.7526 15.1247 -50.6202 70.3258 -170.7969 176.1934 1.3087 17.7057 -157.179 -141.5027 107.535 -6.7522 15.634 -95.3282 150.3845 109.8959 -67.8 -44.4669 137.8372 61.7713 -50.6741 -170.3211 -123.3519 124.2027 4.5557 97.8809 -106.0342 -10.6643 145.4206 -164.2003 -8.1154 9.1111 -110.0881 130.9646 141.9297 22.7305 -96.2168 -65.0293 175.7715 56.8241 100.2033 -142.0694 -19.103 -58.393 59.3342 -177.6994 -93.3952 26.161 149.2906 63.7321 -176.7117 -53.5821 -8.5562 110.1897 -129.6433 116.5344 -124.7197 -4.5527 -125.3376 -6.5917 113.5753 -58.2398 -178.687 60.8286 176.7896 56.3423 -64.1421 66.4933 -53.9539 -174.4383 -60.322 179.1539 58.6686 65.4543 -55.0699 -175.5551 175.7828 55.2587 -65.2266 60.9136 -178.613 -57.9795 -64.7331 55.7403 176.3738 -175.0838 -54.6104 66.0231 -177.3035 2.2143 0.4157 179.9335 177.0653 -2.8501 -0.6482 179.4364 0.059 179.7854 -179.4565 0.2699 0.4049 179.9613 -179.6807 -0.1243 -0.3063 179.9707 179.9688 0.2457 0.0745 179.7976 -179.4798 0.2433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00099 0.00147 0.00157 0.00172 0.00202 0.00218 0.00344 0.00433 0.00605 0.00758 0.00822 0.01104 0.01444 0.01501 0.01642 0.01666 0.01682 0.02086 0.02171 0.02279 0.02412 0.02500 0.02584 0.02641 0.02695 0.03166 0.03587 0.03733 0.03777 0.03808 0.03881 0.03956 0.03994 0.04029 0.04385 0.04420 0.05273 0.05389 0.05644 0.05885 0.05938 0.06190 0.06334 0.06619 0.06875 0.07138 0.07382 0.07547 0.08701 0.09665 0.09981 0.10590 0.10707 0.10741 0.10839 0.10940 0.11019 0.11054 0.11200 0.11430 0.11830 0.11868 0.12196 0.12227 0.12242 0.12320 0.13205 0.13744 0.13828 0.14507 0.14576 0.14647 0.14841 0.15674 0.15817 0.16787 0.17145 0.17928 0.18250 0.18418 0.18676 0.20844 0.20856 0.21534 0.21871 0.22880 0.23662 0.25439 0.27375 0.29288 0.29785 0.30530 0.31034 0.31471 0.31904 0.31997 0.32200 0.32323 0.32640 0.32704 0.32727 0.32765 0.32932 0.32974 0.33022 0.33055 0.33075 0.33307 0.33369 0.33392 0.33434 0.33639 0.33914 0.34031 0.34338 0.34390 0.34434 0.34600 0.36288 0.39483 0.39757 0.41119 0.44568 0.44700 0.48035 0.48507 Angle between quadratic step and forces= 73.20 degrees. 1 2 0.00080848 0.00000029 0.00000019 0.00000001 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 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 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 3.82993 4.43911 2.67294 3.00591 2.82809 2.83618 2.07288 2.77205 2.88649 2.86452 2.86393 2.09584 2.09488 2.94541 2.08197 2.08500 3.47945 3.48014 3.48025 2.08277 2.08535 2.08282 2.08254 2.08531 2.08304 2.08280 2.08539 2.08286 2.09062 2.08511 2.07947 2.09018 2.07522 2.08420 2.66058 2.66734 2.65576 2.07038 2.65110 2.07130 2.65516 2.06977 2.65787 2.06986 2.06964 1.88701 2.11899 2.20506 2.16849 2.17076 1.94020 2.01589 1.19666 1.86014 2.04644 2.07850 2.06147 2.06575 2.16923 1.97911 1.93707 1.86298 1.88423 1.81132 2.02113 1.94099 1.83830 1.91881 1.93950 1.93066 1.96006 1.87706 2.00023 1.97777 1.97483 1.83216 1.83162 1.83084 1.90786 1.92324 1.90725 1.91205 1.90035 1.91290 1.90650 1.92464 1.90674 1.91314 1.90015 1.91246 1.90729 1.92513 1.90619 1.91176 1.89863 1.91459 1.86956 1.94826 1.97319 1.88059 1.89142 1.89769 1.87889 2.00143 1.92819 1.87606 1.87921 1.89570 2.09722 2.10147 2.08381 2.09787 2.08847 2.09681 2.10044 2.08121 2.10154 2.09771 2.08803 2.09744 2.09509 2.09002 2.09805 2.09139 2.09590 2.09588 3.11669 3.14711 2.36145 -1.81082 0.26398 -0.88349 1.22742 -2.98097 3.07516 0.02284 0.30902 -2.74329 -2.46969 1.87684 -0.11785 0.27286 -1.66379 2.62470 1.91805 -1.18333 -0.77609 2.40571 1.07811 -0.88443 -2.97266 -2.15290 2.16775 0.07951 1.70834 -1.85065 -0.18613 2.53807 -2.86584 -0.14164 0.15902 -1.92140 2.28576 2.47714 0.39672 -1.67930 -1.13498 3.06779 0.99177 1.74888 -2.47958 -0.33341 -1.01915 1.03558 -3.10144 -1.63005 0.45660 2.60561 1.11234 -3.08420 -0.93518 -0.14933 1.92317 -2.26270 2.03391 -2.17677 -0.07946 -2.18755 -0.11505 1.98226 -1.01648 -3.11868 1.06166 3.08556 0.98336 -1.11949 1.16053 -0.94167 -3.04452 -1.05282 3.12683 1.02396 1.14239 -0.96115 -3.06402 3.06799 0.96445 -1.13842 1.06314 -3.11738 -1.01193 -1.12981 0.97285 3.07830 -3.05579 -0.95313 1.15232 -3.09453 0.03865 0.00726 3.14043 3.09037 -0.04974 -0.01131 3.13176 0.00103 3.13785 -3.13211 0.00471 0.00707 3.14092 -3.13602 -0.00217 -0.00535 3.14108 3.14105 0.00429 0.00130 3.13806 -3.13251 0.00425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.550239 4.283981 5.613193 4.054165 6.007513 6.947916 6.731755 6.502228 6.759660 5.613329 5.638859 5.795846 3.311343 4.394996 2.900712 3.240456 4.300478 5.202618 4.797763 4.044400 1.411498 2.434191 0.000000 5.194686 3.808917 4.764429 4.659788 4.341700 4.886545 5.920432 6.845507 6.211956 5.836926 6.456880 8.174144 6.958646 6.226394 6.338962 7.150843 5.355251 8.278373 8.835330 8.637454 7.467525 7.777671 6.210433 5.974423 6.776507 4.558104 5.526031 4.621617 3.776276 6.237511 6.968756 6.731541 6.343105 2.438821 1.405369 2.807657 0.000000 4.833141 2.723906 3.704078 3.007330 2.524159 3.797351 4.422943 5.467401 4.664285 4.014905 6.668664 8.262645 7.141663 7.015128 7.153806 8.025547 6.350691 8.383855 9.096931 8.465100 7.343331 8.136381 6.500656 3.948878 4.975151 3.936448 4.796147 4.475608 3.205234 5.239872 5.885597 5.570232 5.705909 2.170073 1.095596 3.427112 2.172911 0.000000 4.405467 3.812377 4.540065 5.127614 5.259911 4.704135 5.983929 6.612976 6.474017 6.295987 5.269892 6.784945 6.257831 4.599223 4.396496 5.540615 3.864877 6.674781 7.381492 7.463829 6.969712 6.931150 5.771568 6.806188 7.111848 4.303549 5.334598 3.799808 4.000728 5.640365 6.482661 6.190974 5.321639 2.441586 2.811368 1.402904 2.432750 3.906949 0.000000 3.153622 2.725551 3.163429 4.136520 4.686344 3.347573 4.571467 4.930821 5.262808 5.096210 4.454960 5.608517 5.892797 4.243395 3.765197 5.312348 4.001270 5.267874 6.403082 6.180837 6.430123 6.654487 5.753074 5.870370 5.740294 3.368488 4.373472 2.754923 3.639860 3.837676 4.780885 4.303030 3.354673 2.169186 3.424119 1.096082 3.903703 4.327529 2.173989 0.000000 5.205562 4.315862 5.170052 5.430279 5.299191 5.313333 6.515235 7.307298 6.883346 6.640363 6.099190 7.767564 6.757020 5.494806 5.500609 6.365317 4.589224 7.797626 8.330837 8.389451 7.438569 7.446224 6.069898 6.950203 7.535632 4.842900 5.839610 4.575730 4.231602 6.485477 7.267706 7.037076 6.348187 2.820127 2.436224 2.433492 1.405052 3.429330 1.406485 3.429740 0.000000 6.101259 4.683207 5.630037 5.331177 4.836515 5.732367 6.666121 7.654950 6.859808 6.460926 7.301220 9.067784 7.599774 7.078472 7.279450 7.942773 6.143846 9.244416 9.693423 9.502240 8.079985 8.399058 6.752561 6.436937 7.412802 5.372003 6.258137 5.538344 4.470326 7.149223 7.822142 7.631949 7.334889 3.428362 2.167241 3.902923 1.095274 2.497048 3.427219 4.998956 2.172742 0.000000 4.875194 4.688354 5.291235 6.047191 6.251600 5.451581 6.767940 7.283093 7.281326 7.188207 5.345466 6.728539 6.430114 4.333219 3.984750 5.171654 3.649202 6.541859 7.213999 7.530329 7.251273 6.961552 6.026386 7.770771 7.952426 4.979729 5.950047 4.277856 4.801404 6.200708 7.035321 6.766746 5.704761 3.431902 3.906667 2.166295 3.427257 5.002252 1.095320 2.501227 2.174446 4.335135 0.000000 6.119929 5.410981 6.236613 6.502131 6.311876 6.372862 7.592050 8.382572 7.921730 7.721390 6.733626 8.409395 7.271706 5.903630 5.943454 6.648450 4.919081 8.468982 8.864422 9.100377 8.035664 7.848956 6.524392 7.995245 8.620901 5.797764 6.744885 5.468478 5.144398 7.531979 8.292237 8.108567 7.342411 3.915335 3.428680 3.426170 2.171749 4.333834 2.173024 4.335521 1.095209 2.504608 2.506620 0.000000 0.3797190 0.1927911 0.1501876 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 358 358 359 359 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1139.99435746545 -1139.99435747 1 1.043494875943e+03 -6.152477834942e+03 2.197063337470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1744654004. IVT= 423383 IEndB= 423383 NGot= 5502926848 MDV= 3782386935 LenX= 3782386935 LenY= 3782254725 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926062 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1744283821. 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 5.06D+02 1.22D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 8.50D+01 1.77D+00. 132 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.23D-01 8.00D-02. 132 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.93D-04 1.32D-03. 103 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.04D-07 2.35D-05. 8 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 7.22D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.39D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 641 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.135 6.105 358.841 28.884 -15.250 313.290 423.809 11.183 480.475 24.966 -19.209 440.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6301.500S 2023-07-11T18:55:57.000 -9.94895 -9.94604 -9.93899 -9.93417 -9.93394 -9.93389 -9.93378 -9.93370 -9.93207 -9.93192 -9.93133 -9.93084 -9.92958 -6.37146 -4.58882 -4.58881 -4.58615 -4.04014 -2.26741 -2.24424 -2.23998 -0.85574 -0.79313 -0.75101 -0.73020 -0.71623 -0.69227 -0.68252 -0.66578 -0.65494 -0.65473 -0.65339 -0.58327 -0.56448 -0.55913 -0.52788 -0.51372 -0.50252 -0.47868 -0.45859 -0.45156 -0.43206 -0.42497 -0.41586 -0.41407 -0.41185 -0.41095 -0.41070 -0.39319 -0.38911 -0.38546 -0.38544 -0.38248 -0.37678 -0.37116 -0.36633 -0.36305 -0.35973 -0.35100 -0.34142 -0.33679 -0.33471 -0.33020 -0.32550 -0.31977 -0.31112 -0.29963 -0.29056 -0.28225 -0.28135 -0.27213 -0.26335 -0.25395 -0.24134 -0.23231 -0.14503 -0.06125 -0.05833 -0.04035 -0.03892 -0.02193 0.00672 0.01295 0.02088 0.02851 0.03290 0.05080 0.05912 0.06143 0.06173 0.07066 0.07302 0.07747 0.08006 0.08579 0.08823 0.09549 0.09738 0.09986 0.10602 0.10915 0.11190 0.11510 0.12146 0.12659 0.13157 0.13585 0.13720 0.14090 0.14316 0.14759 0.14920 0.15121 0.15613 0.16633 0.16841 0.17076 0.17720 0.18783 0.19453 0.20115 0.21454 0.21552 0.22286 0.22586 0.23910 0.24815 0.25678 0.26074 0.27129 0.27503 0.29574 0.31905 0.32663 0.33935 0.35593 0.36000 0.36744 0.41410 0.42802 0.43029 0.44489 0.44964 0.45334 0.46577 0.47753 0.48075 0.48868 0.49660 0.50205 0.51257 0.52651 0.53322 0.54665 0.55163 0.55811 0.56086 0.56494 0.57600 0.58005 0.58509 0.59634 0.59748 0.59918 0.60574 0.61620 0.62587 0.63084 0.63272 0.64188 0.64557 0.65067 0.65366 0.66890 0.68421 0.69682 0.69763 0.71073 0.72357 0.72979 0.73950 0.74441 0.75415 0.76289 0.76702 0.76929 0.78169 0.78305 0.78458 0.79383 0.79582 0.80117 0.80873 0.81087 0.81311 0.81837 0.82635 0.82969 0.83581 0.84019 0.84565 0.84627 0.85867 0.86019 0.86729 0.87037 0.87542 0.88099 0.88623 0.88954 0.89883 0.90899 0.91728 0.93363 0.94016 0.95219 0.95807 0.96556 0.97072 0.98801 0.99891 1.01086 1.03438 1.04647 1.05529 1.08470 1.08798 1.09475 1.11170 1.12597 1.14949 1.16747 1.18856 1.19976 1.24321 1.26041 1.26523 1.28435 1.30614 1.32400 1.34227 1.36104 1.36673 1.38098 1.39187 1.40101 1.40250 1.42491 1.43326 1.44565 1.48744 1.52615 1.55015 1.55135 1.57914 1.60733 1.61017 1.62498 1.63903 1.66108 1.68845 1.71255 1.71412 1.72453 1.73057 1.73827 1.75435 1.77549 1.79457 1.79969 1.81462 1.81685 1.82872 1.84148 1.87039 1.87868 1.90425 1.92247 1.95103 1.95431 1.96880 1.99444 1.99831 2.00340 2.01367 2.04581 2.05377 2.05603 2.06426 2.07037 2.10219 2.12232 2.12270 2.12556 2.14077 2.14535 2.14809 2.15089 2.15138 2.16501 2.16711 2.17160 2.17906 2.19559 2.20488 2.23583 2.26460 2.26894 2.31521 2.33721 2.35479 2.39882 2.40597 2.43554 2.47410 2.48268 2.49452 2.49754 2.52358 2.54146 2.56686 2.61663 2.62054 2.63091 2.64880 2.66392 2.68398 2.69746 2.74139 2.83418 2.89746 2.98280 3.27700 44.03985 44.10412 44.35994 88.99891 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 Au C C C H C C H H C P C C C H H H H H H H H H H H C H H H C H H H C C C C H C H C H H H -0.136275 -0.118226 0.039184 -0.151637 0.205100 0.142720 -0.427442 0.232215 0.247634 -0.314986 0.563865 -0.678959 -0.679003 -0.682011 0.229954 0.219457 0.233001 0.231308 0.219768 0.232029 0.231926 0.219806 0.233320 0.198768 0.194532 -0.522538 0.205194 0.198942 0.194511 -0.524552 0.202373 0.190404 0.205986 0.130759 -0.185712 -0.170670 -0.152668 0.165248 -0.157399 0.183718 -0.144689 0.165500 0.165739 0.163803 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 10 11 12 13 14 26 30 34 35 36 37 39 41 Au C C C C C C P C C C C C C C C C C C -0.136275 -0.118226 0.039184 0.053463 0.142720 0.052408 0.078315 0.563865 0.004147 0.006048 0.000401 0.076108 0.074211 0.130759 -0.020463 0.013049 0.012831 0.008340 0.019113 1.00000 -1.61961412e-01 1.67113551e+00 8.56757139e-01 2.93135080e+02 6.10471095e+00 3.58840645e+02 2.88837508e+01 -1.52504965e+01 3.13289574e+02 -16.2644 -14.3208 0.0004 0.0008 0.0008 4.1036 17.4005 19.1581 25.8307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4710 17.1774 24.1817 47.4985 51.4375 63.4618 88.3534 123.7243 140.7029 152.8518 158.8320 166.2534 170.4469 175.6311 194.9645 201.8117 207.6529 222.4204 238.1178 242.1191 250.7435 269.3692 286.7607 317.0968 335.2046 358.4440 383.9321 393.6370 401.6887 430.4334 459.2098 519.9745 554.3887 610.8557 646.5192 653.4922 672.8772 692.8047 725.0278 726.2993 741.6809 754.4046 767.7284 793.0862 817.1181 829.0917 853.0276 853.2389 897.5127 904.8092 910.3548 932.7487 937.2910 955.2288 957.7494 960.4853 962.0166 968.0519 974.8045 984.2892 1008.4957 1015.9652 1028.7816 1036.9204 1061.2586 1077.6388 1085.5686 1137.8638 1164.0629 1179.8405 1184.3318 1198.6740 1209.4830 1270.2822 1288.1737 1298.2715 1299.8359 1301.3774 1313.3011 1321.8328 1348.0396 1376.2028 1383.6189 1389.7056 1405.3784 1422.0978 1422.5678 1426.8980 1428.0451 1435.3957 1436.9230 1442.6278 1443.8204 1450.6162 1452.1287 1466.8075 1479.4831 1480.7515 1495.5453 1583.9298 1603.5977 2959.7239 2975.0554 2981.4894 2983.7733 2986.1152 2986.8089 2988.7714 3009.9210 3044.2780 3049.7299 3056.6598 3077.3177 3078.8860 3079.7351 3084.8016 3086.6837 3088.0640 3089.3499 3098.3943 3104.4116 3105.4597 3109.8104 3118.1771 3126.4284 3137.1679 4.3911 4.1083 2.9540 5.1212 3.8488 4.1865 3.0634 3.3079 2.9450 2.7786 1.4113 1.9824 1.5088 2.5559 3.7901 1.0567 1.1103 1.4551 1.8907 2.3401 2.3996 2.0093 3.4464 4.1430 3.9731 4.5504 3.0480 2.7986 3.0028 2.5948 3.3637 3.5135 3.1785 6.0524 6.4682 4.1762 3.1382 1.8781 4.1607 4.1639 1.9729 3.7861 2.0422 1.1620 4.2651 1.2594 1.2425 1.2515 1.4900 2.5696 3.4083 1.5729 1.3451 1.9892 1.3937 1.3939 1.2441 1.4460 1.4459 6.0195 1.6853 1.5050 2.1729 1.9977 1.5632 1.8671 1.5808 1.1913 1.0713 1.1521 1.7785 2.1796 1.6468 1.8923 1.6404 1.2048 1.2063 1.5142 1.6093 1.1909 5.8147 1.6197 1.3415 1.4726 1.6055 2.0875 1.0540 1.0488 1.0471 1.0467 1.0482 1.0512 2.2509 1.0416 1.0699 1.0807 1.1774 1.0915 2.4555 5.6323 5.6759 1.0632 1.0405 1.0969 1.0427 1.0326 1.0325 1.0325 1.0612 1.0971 1.0971 1.1053 1.1045 1.1040 1.1042 1.1022 1.1039 1.1038 1.1032 1.0905 1.0863 1.0979 1.0864 1.0902 1.0943 1.0981 0.0004 0.0007 0.0010 0.0068 0.0060 0.0099 0.0141 0.0298 0.0344 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