Gaussian 16 GINC-IRENE4121 PENASFRA cf3_dibenzofuran AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 346.97871919999983 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,32,33,34,35,36,37,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCCFFFFFF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s30;s30;s30;s31;s31;s31;/rC:2.0994,2.167,.1959;1.9086,2.5335,-1.1402;1.6204,3.1178,1.0391;1.256,3.8286,-1.1015;1.1183,4.1254,.2517;.7673,4.7065,-2.07;.5101,5.2914,.7395;.1532,5.8614,-1.6222;.8583,4.4869,-3.1267;.0331,6.1508,-.257;-.2424,6.573,-2.338;-.4455,7.0781,.0289;2.3326,1.675,-2.149;2.1941,1.9368,-3.1919;2.9371,.4746,-1.7942;3.2737,-.207,-2.5661;3.1169,.1365,-.4537;2.7044,.9747,.5928;3.5934,-.8058,-.2076;2.9328,.5695,2.0615;.3548,5.5234,2.1082;1.5509,5.4097,2.9373;2.2286,6.2643,2.788;1.2511,5.3854,3.9867;2.0875,4.4897,2.7198;-.4803,6.6447,2.4901;-.6527,6.5959,3.5667;-.0228,7.6212,2.2622;-1.4488,6.5852,1.9903;2.5186,1.5228,3.343;3.6326,-.8765,2.4383;2.8191,.8847,4.4941;1.1938,1.7794,3.3033;3.2041,2.6841,3.28;3.7012,-1.0071,3.7802;4.8771,-.9235,1.9173;2.8919,-1.882,1.9256; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_dibenzofuran.log nprocshared=128 mem=30GB chk=cf3_dibenzofuran.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cf3_dibenzofuran 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 32 33 34 35 36 37 1.3985 1.3581 1.3948 1.4507 1.3908 1.3738 1.3921 1.3956 1.4026 1.3826 1.0831 1.3997 1.3969 1.4007 1.0841 1.0819 1.0842 1.39 1.0833 1.3941 1.4028 1.0842 1.5406 1.65 1.65 1.4597 1.4494 1.1009 1.0917 1.087 1.0913 1.1022 1.0915 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 32 32 33 20 20 20 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 111.1989 123.713 125.0881 105.6486 119.3151 135.036 106.6494 105.1196 134.4709 120.3834 111.3801 124.6654 123.9336 117.1457 121.3419 121.5103 114.2386 121.8064 123.8993 121.7586 119.7745 118.465 122.5357 119.267 118.197 120.6428 118.72 120.6372 119.7741 120.7237 119.5022 122.3097 119.0624 118.6279 115.2179 124.0866 120.6942 123.4522 120.7354 115.8113 116.9026 116.7897 112.5027 111.5258 108.8292 110.9041 108.4608 109.0217 108.0025 108.4402 113.0616 110.39 108.0073 108.0098 108.7844 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 31 31 31 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 32 33 34 32 33 34 35 36 37 35 36 37 23 24 25 23 24 25 27 28 29 27 28 29 0.1487 -179.6815 -179.9022 0.2676 -0.458 179.5938 -0.2963 179.298 179.6457 -0.7599 0.2152 -177.8481 -179.9943 1.9424 179.908 -0.078 0.1394 -179.8466 0.6078 179.0005 -0.5107 -178.9174 177.8873 -0.5193 177.8598 -1.6234 0.0272 -179.456 -177.8003 -0.416 0.3957 177.78 0.5465 -179.9694 -179.9712 -0.4871 0.1938 -179.6195 -177.128 3.0586 52.5417 -169.9852 -130.332 7.1412 -0.6804 179.1349 179.829 -0.3558 179.9825 -0.0561 -0.0035 179.9579 0.016 -179.8843 179.9775 0.0773 0.1524 -179.4569 -179.9469 0.4438 -1.5648 178.8412 178.0084 -1.5856 178.8166 58.8166 -61.1834 -1.5711 -121.5711 118.4289 -178.9611 61.0389 -58.9611 1.4152 -118.5848 121.4152 73.2986 -167.0881 -48.4169 -65.9248 53.6885 172.3597 170.0549 -70.2006 51.9143 -50.6725 69.0719 -168.8131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 22 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00390 0.00412 0.01035 0.01275 0.01603 0.01753 0.01805 0.01903 0.01995 0.02034 0.02073 0.02078 0.02095 0.02121 0.02146 0.02168 0.02190 0.02192 0.02195 0.02195 0.02214 0.02224 0.02248 0.02564 0.04544 0.07203 0.07262 0.07584 0.07712 0.09521 0.10582 0.10755 0.11750 0.15520 0.15945 0.15978 0.15999 0.16000 0.16001 0.16001 0.16003 0.16006 0.16010 0.16137 0.16261 0.18297 0.20560 0.20739 0.21237 0.21545 0.22129 0.22259 0.22582 0.23063 0.23616 0.24284 0.24665 0.24860 0.24940 0.24967 0.25224 0.25295 0.26520 0.28714 0.32720 0.33437 0.33550 0.33667 0.34602 0.34643 0.34657 0.34954 0.35492 0.35504 0.35594 0.35624 0.35769 0.36160 0.36520 0.37220 0.37998 0.38406 0.40634 0.40873 0.42811 0.44642 0.44844 0.45576 0.45996 0.46141 0.46383 0.46491 0.47172 0.47823 0.48224 0.48677 0.50765 0.52371 0.53459 0.54525 0.55197 0.55510 0.57593 0.69774 -2.86107841e-08 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 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 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 2.64233 2.55274 2.65362 2.74019 2.62484 2.60235 2.62872 2.63686 2.64975 2.61257 2.04650 2.64491 2.63705 2.64651 2.04848 2.04465 2.04878 2.62995 2.04637 2.62505 2.67347 2.04523 2.86860 3.06429 3.06281 2.75840 2.73917 2.08028 2.06309 2.05154 2.06238 2.08264 2.06251 2.54985 2.55054 2.54873 2.54521 2.55957 2.54748 1.94027 2.16155 2.18033 1.84540 2.08367 2.35393 1.86510 1.83390 2.34624 2.10210 1.93997 2.17831 2.16416 2.04306 2.11883 2.12124 1.99206 2.12606 2.16395 2.12527 2.09002 2.06787 2.13968 2.07963 2.06387 2.10463 2.07502 2.10348 2.09140 2.10762 2.08412 2.13893 2.06359 2.08031 1.99892 2.17809 2.10388 2.15397 2.13157 1.99650 2.03885 2.03955 1.96194 1.94330 1.90264 1.93755 1.89455 1.90021 1.88419 1.89154 1.97271 1.92687 1.88433 1.88633 1.89973 1.97103 1.93337 1.97072 1.86357 1.84339 1.87495 1.96088 1.91739 1.99819 1.87196 1.84830 1.85997 0.01297 -3.11108 3.10799 -0.01607 -0.01626 -3.11067 -0.00976 3.05912 3.07885 -0.13545 -0.00441 -3.09730 3.11562 0.02273 -3.13508 0.01719 0.03033 -3.10058 0.01330 3.11451 -0.00532 -3.10693 3.09593 -0.00567 3.08547 -0.04553 -0.00158 -3.13257 -3.09079 0.00194 0.00537 3.09811 0.00865 -3.14062 3.13962 -0.00965 0.00188 -3.13640 -3.08964 0.05526 0.95344 -2.93352 -2.24192 0.15430 -0.00910 3.12921 3.14007 -0.00480 3.13828 0.00763 0.00736 -3.12329 -0.03566 3.13498 3.11684 0.00428 0.03543 -3.03684 -3.13547 0.07544 -0.41508 2.78095 2.64970 -0.43746 -2.66254 1.53126 -0.57251 0.42844 -1.66094 2.51847 -2.52404 1.67684 -0.41485 0.66744 -1.41487 2.77662 1.33395 -2.85957 -0.78621 -1.09410 0.99557 3.06892 2.95812 -1.23718 0.89526 -0.89732 1.19056 -2.96018 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00000 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 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0.00000 0.00004 0.00002 -0.00009 -0.00002 -0.00013 0.00001 0.00001 0.00013 0.00012 0.00019 0.00021 0.00019 0.00019 0.00020 0.00018 -0.00048 -0.00051 -0.00053 -0.00048 -0.00051 -0.00053 0.00046 0.00047 0.00047 0.00041 0.00041 0.00041 -0.00002 -0.00003 -0.00002 0.00006 0.00006 0.00006 2.64231 2.55274 2.65361 2.74021 2.62485 2.60232 2.62872 2.63686 2.64976 2.61258 2.04650 2.64491 2.63706 2.64651 2.04848 2.04465 2.04878 2.62994 2.04637 2.62506 2.67347 2.04524 2.86859 3.06431 3.06282 2.75839 2.73916 2.08027 2.06309 2.05154 2.06238 2.08264 2.06251 2.54990 2.55057 2.54868 2.54524 2.55958 2.54747 1.94027 2.16157 2.18032 1.84540 2.08367 2.35393 1.86511 1.83389 2.34625 2.10210 1.93997 2.17830 2.16416 2.04305 2.11883 2.12125 1.99206 2.12606 2.16395 2.12528 2.09002 2.06786 2.13968 2.07963 2.06387 2.10462 2.07501 2.10351 2.09143 2.10762 2.08409 2.13893 2.06356 2.08033 1.99890 2.17815 2.10384 2.15397 2.13148 1.99659 2.03890 2.03956 1.96192 1.94328 1.90265 1.93756 1.89455 1.90020 1.88418 1.89154 1.97271 1.92688 1.88433 1.88633 1.89973 1.97104 1.93337 1.97074 1.86355 1.84337 1.87495 1.96091 1.91740 1.99813 1.87195 1.84828 1.86001 0.01292 -3.11112 3.10798 -0.01606 -0.01622 -3.11068 -0.00978 3.05921 3.07888 -0.13531 -0.00437 -3.09732 3.11565 0.02270 -3.13515 0.01720 0.03028 -3.10056 0.01329 3.11446 -0.00534 -3.10690 3.09597 -0.00559 3.08550 -0.04547 -0.00161 -3.13258 -3.09081 0.00186 0.00531 3.09797 0.00863 -3.14063 3.13959 -0.00968 0.00189 -3.13639 -3.08956 0.05535 0.95353 -2.93338 -2.24192 0.15436 -0.00907 3.12924 3.14010 -0.00478 3.13826 0.00762 0.00742 -3.12322 -0.03566 3.13501 3.11684 0.00433 0.03544 -3.03693 -3.13550 0.07531 -0.41507 2.78096 2.64983 -0.43733 -2.66235 1.53147 -0.57233 0.42863 -1.66074 2.51865 -2.52452 1.67633 -0.41539 0.66696 -1.41537 2.77609 1.33441 -2.85910 -0.78574 -1.09370 0.99598 3.06934 2.95810 -1.23721 0.89524 -0.89726 1.19061 -2.96012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001409 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.403190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 32 33 34 35 36 37 1.3983 1.3509 1.4042 1.45 1.389 1.3771 1.3911 1.3954 1.4022 1.3825 1.083 1.3996 1.3955 1.4005 1.084 1.082 1.0842 1.3917 1.0829 1.3891 1.4147 1.0823 1.518 1.6216 1.6208 1.4597 1.4495 1.1008 1.0917 1.0856 1.0914 1.1021 1.0914 1.3493 1.3497 1.3487 1.3469 1.3545 1.3481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 32 32 33 20 20 20 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 111.1695 123.8478 124.924 105.7335 119.3856 134.8705 106.8625 105.0748 134.4297 120.4412 111.152 124.8077 123.9972 117.0585 121.4002 121.5384 114.1365 121.8143 123.9852 121.7692 119.7491 118.4803 122.5946 119.1538 118.2513 120.5865 118.8899 120.5207 119.8283 120.7575 119.4112 122.5514 118.2348 119.1932 114.5299 124.7953 120.5433 123.4131 122.13 114.391 116.8172 116.8577 112.4109 111.3426 109.0132 111.0135 108.5497 108.8738 107.9559 108.3773 113.0281 110.4017 107.9642 108.0786 108.8464 112.9317 110.774 112.9141 106.7746 105.6186 107.4266 112.3502 109.8581 114.4876 107.2552 105.8999 106.5687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 31 31 31 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 32 33 34 32 33 34 35 36 37 35 36 37 23 24 25 23 24 25 27 28 29 27 28 0.7433 -178.2519 178.0745 -0.9207 -0.9317 -178.2284 -0.5593 175.2748 176.405 -7.7609 -0.2524 -177.462 178.5121 1.3026 -179.6271 0.985 1.7377 -177.6503 0.7622 178.4486 -0.305 -178.0137 177.384 -0.3247 176.7842 -2.6085 -0.0903 -179.483 -177.0895 0.1114 0.3077 177.5086 0.4955 -179.9445 179.8872 -0.5527 0.1078 -179.7027 -177.0236 3.166 54.6282 -168.0784 -128.4527 8.8407 -0.5216 179.2905 179.913 -0.2749 179.81 0.4372 0.4217 -178.9511 -2.0429 179.6209 178.5817 0.2455 2.0297 -173.9984 -179.6494 4.3225 -23.7822 159.3365 151.8168 -25.0644 -152.5525 87.7348 -32.8026 24.5478 -95.1649 144.2977 -144.6167 96.0759 -23.7694 38.2414 -81.0659 159.0888 76.4295 -163.8412 -45.0465 -62.6875 57.0418 175.8364 169.4879 -70.8853 51.2948 -51.4128 68.2139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 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 6 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 9 No pseudopotential on this center. 37 9 No pseudopotential on this 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10459 0.88449 0.18505 0.21091 0.22533 0.76882 0.46275 0.49635 0.51524 0.43730 0.25504 0.11113 0.12985 0.30006 0.05625 -0.11454 0.35434 0.02497 0.02197 0.03656 0.02029 0.01879 1.10430 0.88472 0.19094 0.21966 0.23657 0.75423 0.48047 0.51608 0.52941 0.37812 0.34657 0.22290 0.16951 -0.60190 -0.10082 -0.08190 -0.10129 0.02067 0.01112 0.01816 0.01203 0.01152 1.08453 0.90854 0.34020 0.28611 0.34160 0.99681 0.71823 0.63197 0.72244 0.86457 0.54757 0.39756 0.48488 -0.10632 -0.08004 -0.09808 -0.12024 0.00288 0.00354 0.00658 0.00243 0.00214 1.10432 0.88472 0.19066 0.21719 0.23737 0.75397 0.47916 0.51135 0.53202 0.36783 0.32534 0.22625 0.16173 -0.59557 -0.08342 -0.13118 -0.13174 0.02182 0.01400 0.01648 0.01197 0.01147 1.10449 0.88454 0.20221 0.20160 0.22452 0.75813 0.49815 0.48460 0.51377 0.45385 0.29587 0.08620 0.11014 0.60622 0.07032 -0.12272 0.03236 0.02194 0.01962 0.03336 0.01901 0.01806 1.10435 0.88473 0.19040 0.22176 0.23029 0.74852 0.46857 0.51197 0.51808 0.46488 0.32202 0.20896 0.22288 0.22289 0.02500 -0.01862 0.20033 0.01602 0.00815 0.01560 0.01017 0.00877 1.10446 0.88477 0.19156 0.22009 0.21795 0.75787 0.47412 0.51585 0.50967 0.37541 0.33229 0.21076 0.00343 0.49304 -0.09998 -0.01500 0.15116 0.02693 0.01958 0.03216 0.01080 0.01019 1.10441 0.88472 0.18491 0.21999 0.23247 0.75447 0.45558 0.50475 0.52606 0.43420 0.32562 0.24715 0.20432 0.14315 0.01508 0.10524 0.00449 0.01346 0.01228 0.01889 0.00788 0.00733 0.27125 0.49644 0.03918 -0.00675 0.00593 0.00500 0.01437 1.10436 0.88473 0.19320 0.21460 0.23367 0.74875 0.47207 0.49838 0.52573 0.46055 0.37643 0.27552 0.17262 -0.34498 0.02088 0.03079 -0.09975 0.01459 0.01223 0.01687 0.00494 0.00618 0.27234 0.49421 0.02121 -0.05472 0.00680 0.00905 0.00879 0.27277 0.48525 0.04134 -0.01887 0.00844 0.01228 0.00519 1.10447 0.88463 0.17311 0.22421 0.23597 0.76236 0.43344 0.51526 0.53094 0.46221 0.29525 0.18845 0.23032 0.03847 0.03104 -0.00768 0.15058 0.01620 0.00757 0.01693 0.01032 0.00938 0.27082 0.49316 0.01896 -0.02768 0.00509 0.00504 0.01450 1.10437 0.88474 0.18444 0.22264 0.23460 0.75155 0.45978 0.51047 0.52658 0.44905 0.34531 0.22891 0.20557 0.39574 0.04269 0.11143 0.11723 0.01365 0.00946 0.01944 0.00702 0.00727 0.27159 0.49069 0.01209 -0.05351 0.00670 0.00854 0.00957 1.10451 0.88463 0.17158 0.22007 0.23772 0.76327 0.42920 0.50786 0.53211 0.46030 0.32816 0.27039 0.16596 -0.27571 0.02107 0.03298 0.02460 0.01821 0.01356 0.01716 0.00529 0.00627 1.10431 0.88478 0.18759 0.21661 0.23898 0.74142 0.47511 0.50702 0.55457 0.45339 0.36698 0.25242 0.20290 0.03202 -0.11173 -0.18209 -0.19732 0.01481 0.00449 0.01536 0.01005 0.00920 0.27280 0.48389 0.02069 -0.05167 0.00700 0.01359 0.00486 1.13277 0.85361 0.04504 0.19887 0.21661 0.69036 0.12350 0.42653 0.43837 0.23668 0.07482 0.05309 0.03260 -0.02514 -0.01446 -0.04502 -0.02823 0.02118 0.01386 0.03720 0.01484 0.00620 1.09531 0.89604 0.25610 0.30038 0.23835 0.83717 0.59436 0.66655 0.56244 0.70262 0.39065 0.51905 0.31832 -0.30292 -0.03827 -0.08651 -0.07787 0.01021 0.00868 0.00494 0.00574 0.00548 1.10436 0.88489 0.19853 0.22793 0.21036 0.73705 0.48398 0.53525 0.50409 0.50200 0.22408 0.35619 0.28506 0.15135 -0.00593 0.00068 0.00134 0.01666 0.01484 0.00454 0.00854 0.01979 0.27174 0.48580 0.05931 -0.01602 0.00637 0.01037 0.00397 0.27324 0.48343 0.05572 -0.00373 0.00413 0.00522 0.01210 0.27313 0.46488 0.06909 0.00854 0.00755 0.01190 0.00495 1.10435 0.88492 0.20998 0.20233 0.22503 0.73751 0.50303 0.49294 0.52921 0.49131 0.26540 0.24120 0.35969 0.06924 -0.02551 -0.02073 0.03768 0.01496 0.01011 0.00532 0.02060 0.01493 0.27291 0.48048 0.04981 -0.00872 0.00459 0.00405 0.01290 0.27170 0.48015 0.06438 -0.00044 0.00491 0.01116 0.00480 0.27293 0.47759 0.05939 0.00519 0.01078 0.00399 0.00689 1.10526 0.88465 0.15653 0.18989 0.19872 0.79899 0.42181 0.47944 0.49808 0.28224 0.11789 0.18657 0.17817 0.31947 0.04535 0.08336 -0.00000 0.04247 0.05722 0.04966 0.05542 0.05369 1.10527 0.88463 0.15572 0.22701 0.16216 0.79836 0.42071 0.55040 0.42996 0.29197 0.11712 0.21557 0.14408 0.33858 0.04685 0.00724 0.02436 0.05835 0.05699 0.04729 0.05359 0.04160 1.07787 0.91681 0.39074 0.41696 0.36751 1.08752 0.78430 0.82460 0.74701 0.89241 0.55291 0.60473 0.50702 -0.10807 -0.00064 0.00457 -0.01715 0.00112 0.00188 0.00108 0.00051 0.00070 1.07787 0.91679 0.34867 0.41819 0.40763 1.08780 0.71872 0.82526 0.80832 0.89648 0.45919 0.61700 0.59549 -0.12519 0.00380 -0.01349 -0.01300 0.00065 0.00163 0.00035 0.00159 0.00107 1.07786 0.91679 0.40493 0.35101 0.41959 1.08733 0.80524 0.72049 0.82835 0.89200 0.58839 0.47572 0.61000 -0.11364 -0.00041 -0.02841 0.01115 0.00068 0.00042 0.00125 0.00128 0.00164 1.07787 0.91681 0.40953 0.42345 0.34195 1.08800 0.81382 0.83410 0.70812 0.89058 0.59272 0.62115 0.44508 -0.11626 0.00720 0.00062 -0.00965 0.00215 0.00163 0.00111 0.00024 0.00022 1.07787 0.91680 0.33025 0.41979 0.42412 1.08821 0.68981 0.82765 0.83568 0.89378 0.42282 0.61806 0.62700 -0.12336 -0.00560 -0.00302 0.00307 0.00079 0.00091 0.00008 0.00210 0.00129 1.07787 0.91681 0.40597 0.37974 0.38973 1.08787 0.80806 0.76574 0.78210 0.88701 0.58529 0.53208 0.54627 -0.09560 0.00812 -0.01639 0.00186 0.00075 0.00095 0.00171 0.00079 0.00107 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C C F F F F F F -0.505549 0.778906 0.062106 0.874269 -0.516224 -0.585698 -0.427126 -0.406451 0.174576 0.177631 0.242328 0.193616 -0.313444 0.220124 -0.831940 0.254331 0.060795 0.219118 0.248827 0.496726 0.093195 -0.465567 0.178458 0.169880 0.159949 -0.373490 0.183991 0.163345 0.163241 -0.204881 -0.177796 -0.054374 -0.034823 -0.051677 -0.050453 -0.048111 -0.067809 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 87 88 89 90 91 92 93 94 95 96 O O O O O V V V V V -0.397505 -0.372450 -0.340322 -0.317565 -0.283953 -0.052209 0.016245 0.037346 0.043105 0.050072 1.183911 1.210743 1.476847 1.259329 1.553447 1.276677 1.391619 0.136379 0.164428 0.189606 1.366338559163D+03 -1.3462 3.1142 -4.4974 5.6336 -148.2093 -120.9739 -142.2946 -4.4350 -16.8279 3.5984 -11.0500 16.1854 -5.1354 -4.4350 -16.8279 3.5984 -868.8505 -912.9819 -506.6315 -325.4256 -377.9163 -196.9929 -308.0645 -316.7006 -114.4986 -3.1070 -5136.4201 -9961.6370 -4429.7994 -951.9182 -1366.0100 -1179.8747 -380.9157 -1426.7937 -687.0992 -2792.6084 -1698.4751 -2338.2851 -209.7986 -420.2649 -299.5657 0 -1370.7931255 5.104E-9 7.695E-6 -8.2154064,12.0334164,-3.8180101,-3.2973108,-12.5111072,2.6753047 C01 [X(C16H12B1F6N1O1)] -0.5296524 1.2252223 -1.7694259 -0.000007144 -0.000002434 -0.000009062 0.000004544 -0.000003144 0.000006623 0.000003337 0.000003634 -0.000017082 -0.000008641 0.000002847 -0.000004566 0.000010227 -0.000005508 0.000006273 0.000003647 0.000001518 0.000000003 -0.000001874 0.000000493 0.000007201 0.000001472 -0.000001907 0.000000551 0.000000858 0.000000536 0.000000080 -0.000002455 0.000000492 0.000000319 0.000002618 0.000001774 0.000000010 0.000001294 0.000000848 -0.000000587 0.000008979 -0.000000011 -0.000002059 -0.000001370 0.000001275 0.000000794 -0.000000720 0.000001929 -0.000002505 0.000001801 -0.000001403 0.000001941 -0.000002475 -0.000003251 0.000002179 0.000001902 0.000008201 0.000018015 0.000001864 -0.000001870 -0.000000284 -0.000009919 -0.000003879 -0.000009540 0.000003807 0.000003427 -0.000007022 -0.000002515 -0.000000785 0.000004874 -0.000003242 -0.000000403 0.000001838 -0.000000728 -0.000003305 0.000000679 0.000000599 0.000004091 0.000001911 0.000000857 -0.000000086 -0.000002848 -0.000000748 -0.000000013 -0.000000046 0.000000092 -0.000000461 -0.000000926 -0.000000203 -0.000000229 -0.000000547 0.000017040 0.000018193 -0.000028793 0.000026336 -0.000001499 -0.000022904 0.000008941 -0.000003410 0.000016974 -0.000023080 0.000005019 0.000015679 -0.000011602 -0.000018050 0.000005734 -0.000011002 -0.000003365 0.000011704 -0.000001277 -0.000000121 0.000004526 -0.000011220 0.000000858 0.000000864 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,32,33,34,35,36,37,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCCFFFFFF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s30;s30;s30;s31;s31;s31;/rC:2.1276,2.1889,.1997;1.9723,2.5725,-1.1359;1.6047,3.1118,1.0362;1.3054,3.8596,-1.1004;1.1146,4.131,.2505;.8311,4.7411,-2.0725;.4608,5.2724,.7361;.1739,5.8732,-1.6279;.9637,4.5411,-3.1285;-.0024,6.1356,-.2636;-.2133,6.5872,-2.3458;-.5153,7.0448,.0211;2.4182,1.7273,-2.144;2.3131,2.008,-3.1859;2.9908,.5079,-1.7948;3.3408,-.1641,-2.5685;3.1082,.1339,-.4621;2.7001,.9716,.6024;3.5543,-.8262,-.2372;2.9724,.5768,2.0426;.2494,5.4745,2.1006;1.4249,5.4196,2.9643;2.0231,6.3404,2.8859;1.1,5.3036,4.0002;2.0529,4.5703,2.7135;-.6596,6.5409,2.4716;-.8694,6.4583,3.5394;-.2461,7.5449,2.2831;-1.6032,6.4413,1.9323;3.169,1.6512,3.2411;3.1634,-.9689,2.4914;3.9447,1.1859,4.2423;1.9802,1.9793,3.7897;3.7537,2.7951,2.8303;2.6543,-1.2139,3.714;4.482,-1.2752,2.5364;2.5884,-1.8657,1.6653; Gaussian 16 GINC-IRENE4121 PENASFRA cf3_dibenzofuran AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,32,33,34,35,36,37,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCCFFFFFF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s30;s30;s30;s31;s31;s31;/rC:2.1276,2.1889,.1997;1.9723,2.5725,-1.1359;1.6047,3.1118,1.0362;1.3054,3.8596,-1.1004;1.1146,4.131,.2505;.8311,4.7411,-2.0725;.4608,5.2724,.7361;.1739,5.8732,-1.6279;.9637,4.5411,-3.1285;-.0024,6.1356,-.2636;-.2133,6.5872,-2.3458;-.5153,7.0448,.0211;2.4182,1.7273,-2.144;2.3131,2.008,-3.1859;2.9908,.5079,-1.7948;3.3408,-.1641,-2.5685;3.1082,.1339,-.4621;2.7001,.9716,.6024;3.5543,-.8262,-.2372;2.9724,.5768,2.0426;.2494,5.4745,2.1006;1.4249,5.4196,2.9643;2.0231,6.3404,2.8859;1.1,5.3036,4.0002;2.0529,4.5703,2.7135;-.6596,6.5409,2.4716;-.8694,6.4583,3.5394;-.2461,7.5449,2.2831;-1.6032,6.4413,1.9323;3.169,1.6512,3.2411;3.1634,-.9689,2.4914;3.9447,1.1859,4.2423;1.9802,1.9793,3.7897;3.7537,2.7951,2.8303;2.6543,-1.2139,3.714;4.482,-1.2752,2.5364;2.5884,-1.8657,1.6653; cf3_dibenzofuran Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 32 33 34 35 36 37 1.3983 1.3509 1.4042 1.45 1.389 1.3771 1.3911 1.3954 1.4022 1.3825 1.083 1.3996 1.3955 1.4005 1.084 1.082 1.0842 1.3917 1.0829 1.3891 1.4147 1.0823 1.518 1.6216 1.6208 1.4597 1.4495 1.1008 1.0917 1.0856 1.0914 1.1021 1.0914 1.3493 1.3497 1.3487 1.3469 1.3545 1.3481 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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 32 32 33 20 20 20 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 111.1695 123.8478 124.924 105.7335 119.3856 134.8705 106.8625 105.0748 134.4297 120.4412 111.152 124.8077 123.9972 117.0585 121.4002 121.5384 114.1365 121.8143 123.9852 121.7692 119.7491 118.4803 122.5946 119.1538 118.2513 120.5865 118.8899 120.5207 119.8283 120.7575 119.4112 122.5514 118.2348 119.1932 114.5299 124.7953 120.5433 123.4131 122.13 114.391 116.8172 116.8577 112.4109 111.3426 109.0132 111.0135 108.5497 108.8738 107.9559 108.3773 113.0281 110.4017 107.9642 108.0786 108.8464 112.9317 110.774 112.9141 106.7746 105.6186 107.4266 112.3502 109.8581 114.4876 107.2552 105.8999 106.5687 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 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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 31 31 31 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 32 33 34 32 33 34 35 36 37 35 36 37 23 24 25 23 24 25 27 28 29 27 28 29 0.7433 -178.2519 178.0745 -0.9207 -0.9317 -178.2284 -0.5593 175.2748 176.405 -7.7609 -0.2524 -177.462 178.5121 1.3026 -179.6271 0.985 1.7377 -177.6503 0.7622 178.4486 -0.305 -178.0137 177.384 -0.3247 176.7842 -2.6085 -0.0903 -179.483 -177.0895 0.1114 0.3077 177.5086 0.4955 -179.9445 179.8872 -0.5527 0.1078 -179.7027 -177.0236 3.166 54.6282 -168.0784 -128.4527 8.8407 -0.5216 179.2905 179.913 -0.2749 179.81 0.4372 0.4217 -178.9511 -2.0429 179.6209 178.5817 0.2455 2.0297 -173.9984 -179.6494 4.3225 -23.7822 159.3365 151.8168 -25.0644 -152.5525 87.7348 -32.8026 24.5478 -95.1649 144.2977 -144.6167 96.0759 -23.7694 38.2414 -81.0659 159.0888 76.4295 -163.8412 -45.0465 -62.6875 57.0418 175.8364 169.4879 -70.8853 51.2948 -51.4128 68.2139 -169.6059 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 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. 0.00195 0.00245 0.00418 0.00476 0.00858 0.00967 0.01023 0.01283 0.01442 0.01523 0.01669 0.01757 0.01817 0.01870 0.01924 0.02087 0.02211 0.02348 0.02404 0.02462 0.02655 0.02795 0.02991 0.03140 0.03195 0.03993 0.06154 0.06188 0.06267 0.06296 0.06554 0.07838 0.09714 0.11017 0.11300 0.11858 0.12162 0.12233 0.12321 0.12745 0.12789 0.13371 0.13393 0.15857 0.16485 0.16647 0.17247 0.17528 0.17878 0.18547 0.19004 0.19246 0.19561 0.19724 0.19962 0.20137 0.20535 0.20823 0.21551 0.21665 0.21951 0.22559 0.23785 0.25064 0.26256 0.26717 0.29685 0.30535 0.31344 0.31365 0.31642 0.32193 0.32773 0.33192 0.33506 0.34034 0.34109 0.34299 0.34405 0.35080 0.35895 0.36104 0.36196 0.36383 0.36482 0.36586 0.36654 0.37005 0.37895 0.38398 0.38796 0.39100 0.40613 0.41709 0.43146 0.45136 0.46380 0.46948 0.48306 0.49019 0.50541 0.51640 0.52110 0.52187 0.58567 Angle between quadratic step and forces= 76.44 degrees. 1 2 0.00036382 0.00000017 0.00000016 0.00000000 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 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 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 2.64233 2.55274 2.65362 2.74019 2.62484 2.60235 2.62872 2.63686 2.64975 2.61257 2.04650 2.64491 2.63705 2.64651 2.04848 2.04465 2.04878 2.62995 2.04637 2.62505 2.67347 2.04523 2.86860 3.06429 3.06281 2.75840 2.73917 2.08028 2.06309 2.05154 2.06238 2.08264 2.06251 2.54985 2.55054 2.54873 2.54521 2.55957 2.54748 1.94027 2.16155 2.18033 1.84540 2.08367 2.35393 1.86510 1.83390 2.34624 2.10210 1.93997 2.17831 2.16416 2.04306 2.11883 2.12124 1.99206 2.12606 2.16395 2.12527 2.09002 2.06787 2.13968 2.07963 2.06387 2.10463 2.07502 2.10348 2.09140 2.10762 2.08412 2.13893 2.06359 2.08031 1.99892 2.17809 2.10388 2.15397 2.13157 1.99650 2.03885 2.03955 1.96194 1.94330 1.90264 1.93755 1.89455 1.90021 1.88419 1.89154 1.97271 1.92687 1.88433 1.88633 1.89973 1.97103 1.93337 1.97072 1.86357 1.84339 1.87495 1.96088 1.91739 1.99819 1.87196 1.84830 1.85997 0.01297 -3.11108 3.10799 -0.01607 -0.01626 -3.11067 -0.00976 3.05912 3.07885 -0.13545 -0.00441 -3.09730 3.11562 0.02273 -3.13508 0.01719 0.03033 -3.10058 0.01330 3.11451 -0.00532 -3.10693 3.09593 -0.00567 3.08547 -0.04553 -0.00158 -3.13257 -3.09079 0.00194 0.00537 3.09811 0.00865 -3.14062 3.13962 -0.00965 0.00188 -3.13640 -3.08964 0.05526 0.95344 -2.93352 -2.24192 0.15430 -0.00910 3.12921 3.14007 -0.00480 3.13828 0.00763 0.00736 -3.12329 -0.03566 3.13498 3.11684 0.00428 0.03543 -3.03684 -3.13547 0.07544 -0.41508 2.78095 2.64970 -0.43746 -2.66254 1.53126 -0.57251 0.42844 -1.66094 2.51847 -2.52404 1.67684 -0.41485 0.66744 -1.41487 2.77662 1.33395 -2.85957 -0.78621 -1.09410 0.99557 3.06892 2.95812 -1.23718 0.89526 -0.89732 1.19056 -2.96018 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 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 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 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 -0.00003 -0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 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4.624594 2.965533 3.031897 2.373390 2.501089 7.716148 7.491084 8.315565 7.685441 6.542759 9.048211 9.206357 9.847631 9.308428 3.897279 1.348066 4.218152 4.434728 4.943427 2.150853 2.166384 0.000000 0.3627203 0.1577023 0.1185014 1 -1370.79312554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.88D-14 1.00D-09 XBig12= 1.41D+02 4.08D+00. AX will form 54 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.88D-14 1.00D-09 XBig12= 2.05D+01 7.74D-01. 111 vectors produced by pass 2 Test12= 4.88D-14 1.00D-09 XBig12= 5.98D-01 1.16D-01. 111 vectors produced by pass 3 Test12= 4.88D-14 1.00D-09 XBig12= 7.13D-03 1.08D-02. 111 vectors produced by pass 4 Test12= 4.88D-14 1.00D-09 XBig12= 9.56D-05 8.91D-04. 111 vectors produced by pass 5 Test12= 4.88D-14 1.00D-09 XBig12= 9.59D-07 8.56D-05. 111 vectors produced by pass 6 Test12= 4.88D-14 1.00D-09 XBig12= 7.17D-09 6.38D-06. 62 vectors produced by pass 7 Test12= 4.88D-14 1.00D-09 XBig12= 4.87D-11 5.07D-07. 4 vectors produced by pass 8 Test12= 4.88D-14 1.00D-09 XBig12= 3.24D-13 3.90D-08. 3 vectors produced by pass 9 Test12= 4.88D-14 1.00D-09 XBig12= 2.04D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 846 with 114 vectors. Isotropic polarizability for W= 0.000000 255.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 87 88 89 90 91 92 93 94 95 96 O O O O O V V V V V -0.397505 -0.372450 -0.340322 -0.317565 -0.283953 -0.052209 0.016245 0.037346 0.043105 0.050072 1.183911 1.210743 1.476848 1.259329 1.553447 1.276677 1.391619 0.136379 0.164428 0.189607 1.366338558334D+03 PT113836.900S Mon Jun 5 17:15:07 2023 -24.84538 -19.33233 -14.45292 -10.53456 -10.53248 -10.38109 -10.35887 -10.34363 -10.32750 -10.32614 -10.31989 -10.31387 -10.31259 -10.31028 -10.30936 -10.30401 -10.29809 -10.29748 -10.29561 -6.91825 -1.43248 -1.42834 -1.34235 -1.34139 -1.34011 -1.33657 -1.24280 -1.05783 -0.99289 -0.97205 -0.90899 -0.88724 -0.85985 -0.84957 -0.83484 -0.81735 -0.81259 -0.77418 -0.75517 -0.73682 -0.73152 -0.71015 -0.69590 -0.69478 -0.69300 -0.69213 -0.67444 -0.67090 -0.64292 -0.62604 -0.61175 -0.58817 -0.58355 -0.57715 -0.57469 -0.57054 -0.56964 -0.56761 -0.55870 -0.55710 -0.55468 -0.54225 -0.53829 -0.53536 -0.52968 -0.52311 -0.51852 -0.51349 -0.50967 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10459 0.88449 0.18505 0.21091 0.22533 0.76882 0.46275 0.49635 0.51524 0.43730 0.25504 0.11113 0.12985 0.30006 0.05625 -0.11454 0.35434 0.02497 0.02197 0.03656 0.02029 0.01879 1.10430 0.88472 0.19094 0.21966 0.23657 0.75423 0.48047 0.51608 0.52941 0.37812 0.34657 0.22290 0.16951 -0.60190 -0.10082 -0.08190 -0.10129 0.02067 0.01112 0.01816 0.01203 0.01152 1.08453 0.90854 0.34020 0.28611 0.34160 0.99681 0.71823 0.63197 0.72244 0.86457 0.54757 0.39756 0.48488 -0.10632 -0.08004 -0.09808 -0.12024 0.00288 0.00354 0.00658 0.00243 0.00214 1.10432 0.88472 0.19066 0.21719 0.23737 0.75397 0.47916 0.51135 0.53202 0.36783 0.32534 0.22625 0.16173 -0.59557 -0.08342 -0.13118 -0.13174 0.02182 0.01400 0.01648 0.01197 0.01147 1.10449 0.88454 0.20221 0.20160 0.22452 0.75813 0.49815 0.48460 0.51377 0.45385 0.29587 0.08620 0.11014 0.60622 0.07032 -0.12272 0.03236 0.02194 0.01962 0.03336 0.01901 0.01806 1.10435 0.88473 0.19040 0.22176 0.23029 0.74852 0.46857 0.51197 0.51808 0.46488 0.32202 0.20896 0.22288 0.22289 0.02500 -0.01862 0.20033 0.01602 0.00815 0.01560 0.01017 0.00877 1.10446 0.88477 0.19156 0.22009 0.21795 0.75787 0.47412 0.51585 0.50967 0.37541 0.33229 0.21076 0.00343 0.49304 -0.09998 -0.01500 0.15116 0.02693 0.01958 0.03216 0.01080 0.01019 1.10441 0.88472 0.18491 0.21999 0.23247 0.75447 0.45558 0.50475 0.52606 0.43420 0.32562 0.24715 0.20432 0.14315 0.01508 0.10524 0.00449 0.01346 0.01228 0.01889 0.00788 0.00733 0.27125 0.49644 0.03918 -0.00675 0.00593 0.00500 0.01437 1.10436 0.88473 0.19320 0.21460 0.23367 0.74875 0.47207 0.49838 0.52573 0.46055 0.37643 0.27552 0.17262 -0.34498 0.02088 0.03079 -0.09975 0.01459 0.01223 0.01687 0.00494 0.00618 0.27234 0.49421 0.02121 -0.05472 0.00680 0.00905 0.00879 0.27277 0.48525 0.04134 -0.01887 0.00844 0.01228 0.00519 1.10447 0.88463 0.17311 0.22421 0.23597 0.76236 0.43344 0.51526 0.53094 0.46221 0.29525 0.18845 0.23032 0.03847 0.03104 -0.00768 0.15058 0.01620 0.00757 0.01693 0.01032 0.00938 0.27082 0.49316 0.01896 -0.02768 0.00509 0.00504 0.01450 1.10437 0.88474 0.18444 0.22264 0.23460 0.75155 0.45978 0.51047 0.52658 0.44905 0.34531 0.22891 0.20557 0.39574 0.04269 0.11143 0.11723 0.01365 0.00946 0.01944 0.00702 0.00727 0.27159 0.49069 0.01209 -0.05351 0.00670 0.00854 0.00957 1.10451 0.88463 0.17158 0.22007 0.23772 0.76327 0.42920 0.50786 0.53211 0.46030 0.32816 0.27039 0.16596 -0.27571 0.02107 0.03298 0.02460 0.01821 0.01356 0.01716 0.00529 0.00627 1.10431 0.88478 0.18759 0.21661 0.23898 0.74142 0.47511 0.50702 0.55457 0.45339 0.36698 0.25242 0.20290 0.03202 -0.11173 -0.18209 -0.19732 0.01481 0.00449 0.01536 0.01005 0.00920 0.27280 0.48389 0.02069 -0.05167 0.00700 0.01359 0.00486 1.13277 0.85361 0.04504 0.19887 0.21661 0.69036 0.12350 0.42653 0.43837 0.23668 0.07482 0.05309 0.03260 -0.02514 -0.01446 -0.04502 -0.02823 0.02118 0.01386 0.03720 0.01484 0.00620 1.09531 0.89604 0.25610 0.30038 0.23835 0.83717 0.59436 0.66655 0.56244 0.70262 0.39065 0.51905 0.31832 -0.30292 -0.03827 -0.08651 -0.07787 0.01021 0.00868 0.00494 0.00574 0.00548 1.10436 0.88489 0.19853 0.22793 0.21036 0.73705 0.48398 0.53525 0.50409 0.50200 0.22408 0.35619 0.28506 0.15135 -0.00593 0.00068 0.00134 0.01666 0.01484 0.00454 0.00854 0.01979 0.27174 0.48580 0.05931 -0.01602 0.00637 0.01037 0.00397 0.27324 0.48343 0.05572 -0.00373 0.00413 0.00522 0.01210 0.27313 0.46488 0.06909 0.00854 0.00755 0.01190 0.00495 1.10435 0.88492 0.20998 0.20233 0.22503 0.73751 0.50303 0.49294 0.52921 0.49131 0.26540 0.24120 0.35969 0.06924 -0.02551 -0.02073 0.03768 0.01496 0.01011 0.00532 0.02060 0.01493 0.27291 0.48048 0.04981 -0.00872 0.00459 0.00405 0.01290 0.27170 0.48015 0.06438 -0.00044 0.00491 0.01116 0.00480 0.27293 0.47759 0.05939 0.00519 0.01078 0.00399 0.00689 1.10526 0.88465 0.15653 0.18989 0.19872 0.79899 0.42181 0.47944 0.49808 0.28224 0.11789 0.18657 0.17817 0.31947 0.04535 0.08336 -0.00000 0.04247 0.05722 0.04966 0.05542 0.05369 1.10527 0.88463 0.15572 0.22701 0.16216 0.79836 0.42071 0.55040 0.42996 0.29197 0.11712 0.21557 0.14408 0.33858 0.04685 0.00724 0.02436 0.05835 0.05699 0.04729 0.05359 0.04160 1.07787 0.91681 0.39074 0.41696 0.36751 1.08752 0.78430 0.82460 0.74701 0.89241 0.55291 0.60473 0.50702 -0.10807 -0.00064 0.00457 -0.01715 0.00112 0.00188 0.00108 0.00051 0.00070 1.07787 0.91679 0.34867 0.41819 0.40763 1.08780 0.71872 0.82526 0.80832 0.89648 0.45919 0.61700 0.59549 -0.12519 0.00380 -0.01349 -0.01300 0.00065 0.00163 0.00035 0.00159 0.00107 1.07786 0.91679 0.40493 0.35101 0.41959 1.08733 0.80524 0.72049 0.82835 0.89200 0.58839 0.47572 0.61000 -0.11364 -0.00041 -0.02841 0.01115 0.00068 0.00042 0.00125 0.00128 0.00164 1.07787 0.91681 0.40953 0.42345 0.34195 1.08800 0.81382 0.83410 0.70812 0.89058 0.59272 0.62115 0.44508 -0.11626 0.00720 0.00062 -0.00965 0.00215 0.00163 0.00111 0.00024 0.00022 1.07787 0.91680 0.33025 0.41979 0.42412 1.08821 0.68981 0.82765 0.83568 0.89378 0.42282 0.61806 0.62700 -0.12336 -0.00560 -0.00302 0.00307 0.00079 0.00091 0.00008 0.00210 0.00129 1.07787 0.91681 0.40597 0.37974 0.38973 1.08787 0.80806 0.76574 0.78210 0.88701 0.58529 0.53208 0.54627 -0.09560 0.00812 -0.01639 0.00186 0.00075 0.00095 0.00171 0.00079 0.00107 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C C F F F F F F -0.505549 0.778906 0.062106 0.874269 -0.516224 -0.585698 -0.427126 -0.406452 0.174576 0.177631 0.242328 0.193616 -0.313444 0.220124 -0.831940 0.254331 0.060795 0.219118 0.248827 0.496725 0.093195 -0.465567 0.178458 0.169880 0.159949 -0.373490 0.183991 0.163345 0.163241 -0.204881 -0.177796 -0.054374 -0.034824 -0.051677 -0.050453 -0.048111 -0.067809 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 31 32 33 34 35 36 37 C C O C C C C C C C C C C B N C C C C F F F F F F -0.505549 0.778906 0.062106 0.874269 -0.516224 -0.411122 -0.427126 -0.164124 0.371246 -0.093319 -0.577609 0.309622 0.219118 0.496725 0.093195 0.042721 0.137088 -0.204881 -0.177796 -0.054374 -0.034824 -0.051677 -0.050453 -0.048111 -0.067809 0.00000 181.121 -75.446 288.994 4.877 -1.958 295.620 184.628 -50.296 251.941 -0.837 -2.157 279.406 -6.3289 -5.1193 -0.0008 -0.0007 -0.0006 1.1869 24.8502 33.7711 40.1209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8131 33.7521 40.1112 59.6530 74.6690 81.0400 89.6227 118.4592 123.8359 137.5986 156.8710 171.8601 203.6127 216.0747 223.8440 255.3741 271.4674 280.8114 283.8010 297.5330 301.5946 320.8175 339.2810 371.6906 386.4378 461.6937 497.4685 512.4156 519.7076 520.7863 533.2959 560.2830 567.7347 580.9240 591.5400 611.2279 632.9655 666.3307 688.8093 703.3006 711.4250 744.8075 755.2658 772.6633 801.1704 820.1176 845.1332 869.5187 894.9399 902.3309 908.9238 962.7850 975.2989 994.1498 1011.5334 1057.8973 1073.0645 1087.7191 1093.0192 1099.4444 1103.1044 1105.9492 1126.6252 1148.1442 1169.6945 1175.9582 1194.1188 1204.1955 1209.1393 1241.5536 1256.8986 1277.1277 1293.3516 1332.6388 1340.9316 1367.3972 1375.4924 1393.2866 1407.0822 1450.0778 1455.1861 1472.6743 1482.7732 1491.0179 1504.8525 1507.8394 1522.9486 1534.8812 1555.3224 1640.1557 1666.2615 1673.7131 1690.1364 2972.1326 2985.0471 3093.3180 3105.4485 3139.5236 3197.1717 3202.8186 3203.6168 3216.6559 3217.1955 3228.3517 3230.8111 10.2215 11.8628 6.3506 7.1775 7.2331 4.4808 4.4151 6.2926 7.4469 9.9679 3.0611 3.1435 1.9818 3.5734 9.2452 9.7900 5.5879 2.1478 4.4095 4.5274 2.7058 4.1658 4.1294 3.6342 3.4314 5.2907 4.6569 9.9705 14.9049 16.9794 18.0664 5.0169 3.7717 4.0875 6.1152 5.7402 4.9250 8.6880 12.3133 10.0008 7.6816 10.8079 1.7917 2.5391 2.0636 2.4494 6.7764 6.5565 6.4185 1.4323 11.0907 1.4007 4.5081 1.3052 1.3466 3.4607 12.0588 1.4857 7.7102 2.0064 7.5075 2.5456 1.2702 9.3152 2.2432 1.4572 1.2936 3.7140 1.9274 2.1965 2.4059 4.0723 2.9906 6.9658 2.1400 8.1642 4.7263 3.1728 4.1261 2.4403 1.4009 2.3842 1.2530 1.0496 1.0699 1.0810 1.1658 2.9674 2.9392 6.9164 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