Gaussian 16 GINC-G1NODEN8 G1JESUS Title EM64L-G16RevB.01 20-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen FOpt #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 int=(NoXCTest,acc2e=11,grid=ultrafine) 322.9800628 0 1 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:26nOCCHHHHCHHCCCHHCHHCsNHHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3966,-.188,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8062,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3154,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;-3.8851,-1.0354,-1.0986;-3.6135,.9408,-3.5092;1.7455,.4845,-5.3914;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.7012,-.0754,-6.3578;2.3424,.0365,-7.2845;3.5751,.4042,-6.2785;-3.6895,1.4138,-1.5794;-4.1746,-1.5738,-2.9914;-2.05,1.9953,-2.8842;-2.7198,-2.5335,-1.6609;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,1/E:(5,6)(9,10,11,12) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191759.1.iqtc04.q/Gau-18903.inp" -scrdir="/scratch/3191759.1.iqtc04.q/" mem=8GB nprocshared=6 #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4- 1/6=256,18=20,19=15,26=6,38=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=1,27=11,30=1,47=8,70=32201,71=1,72=31,74=-5,75=-5/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(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=1,27=11,30=1,47=8,70=32205,71=1,72=31,74=-5,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 12 1 1 133 14 1 1 19 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 2 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 24 26 15 23 25 17 18 20 21 22 1.3993 2.7 1.5254 1.0966 1.0949 1.5533 1.0933 1.0941 1.5268 1.0936 1.0931 1.5403 1.5376 1.5415 1.0927 1.35 1.35 1.0948 1.35 1.35 1.0936 1.093 1.47 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 24 11 11 11 15 15 23 8 8 8 17 17 18 16 16 21 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 24 26 24 26 26 15 23 25 23 25 25 17 18 20 18 20 20 21 22 22 109.7679 108.8957 114.2366 107.0629 109.9217 106.6673 108.1228 110.1341 113.4466 106.6658 109.2388 109.0053 110.5439 109.9306 111.0086 106.8965 109.2759 109.085 109.6739 107.8632 111.6948 108.3111 110.4772 108.719 109.561 112.397 109.7816 108.5763 107.8023 108.6055 112.3712 109.5261 110.8535 108.3847 108.2501 107.2931 110.3653 109.9651 113.2246 106.9337 108.0779 108.046 109.4712 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 A46 A47 11 11 1 1 19 19 6 6 -1 -2 175.0563 estimate D2E/DX2|estimate D2E/DX2 169.3269 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 24 26 14 24 26 14 24 26 15 23 25 15 23 25 15 23 25 21 22 21 22 21 22 171.0212 54.8286 -67.6561 -72.0699 171.7374 49.2527 47.0441 -69.1486 168.3667 -61.6743 -179.1556 61.8695 174.431 56.9497 -62.0252 58.6907 -58.7906 -177.7654 59.5906 -58.1872 -178.9723 -179.7145 62.5076 -58.2774 -63.5168 178.7053 57.9203 -59.2994 58.437 179.4036 62.8783 -179.3854 -58.4188 179.4177 -62.846 58.1206 60.4667 -178.73 -57.7365 179.1024 -60.0943 60.8992 -60.8174 59.9859 -179.0206 179.3916 -60.0886 58.1146 57.0248 177.5446 -64.2523 -61.7022 58.8176 177.0208 84.3421 -155.6579 -38.2346 81.7654 -153.6128 -33.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00203 0.00245 0.00316 0.00390 0.00447 0.00542 0.01441 0.02049 0.03369 0.03468 0.03591 0.03937 0.04158 0.04229 0.04747 0.04797 0.04832 0.05086 0.05417 0.05650 0.05850 0.06650 0.07347 0.07886 0.08337 0.08493 0.09152 0.09597 0.10536 0.11926 0.12207 0.12287 0.12551 0.13826 0.15583 0.15869 0.16337 0.17674 0.18016 0.20185 0.21223 0.21903 0.22360 0.23224 0.23420 0.24627 0.25947 0.26597 0.28086 0.28601 0.29481 0.29712 0.31791 0.33621 0.33945 0.34095 0.34311 0.34386 0.34424 0.34463 0.34506 0.34556 0.34589 0.36606 0.37374 0.39246 0.47657 0.47821 0.48752 0.49557 0.54224 -1.80154347e-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 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 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 2.54640 5.12847 2.89028 2.07139 2.06401 2.95236 2.06710 2.06797 2.89278 2.07395 2.06817 2.88282 2.93520 2.94645 2.05747 2.63850 2.59275 2.06027 2.62363 2.61941 2.08136 2.06850 2.77632 1.91867 1.91712 1.91936 1.89157 2.01205 1.86224 1.92691 1.84409 1.88836 1.92799 1.96559 1.86286 1.91113 1.90500 1.91185 1.91885 1.97647 1.85708 1.89872 1.89694 1.99952 1.89737 1.94139 1.88515 1.90074 1.83129 1.95209 1.96902 1.93888 1.87695 1.87841 1.84262 2.03219 1.93346 1.92383 1.86652 1.87047 1.82470 1.90244 1.90727 1.93878 1.86245 1.97205 1.87839 1.92189 1.93114 1.86145 3.03261 2.42272 3.00601 0.97273 -1.16233 -1.24756 3.00235 0.86729 0.81418 -1.21909 2.92903 -0.95348 -3.07056 1.23291 -3.14141 1.02469 -0.95502 1.13461 -0.98247 -2.96219 0.98806 -1.04674 3.11086 3.08987 1.05507 -1.07052 -1.15990 3.08848 0.96290 -0.99141 1.03791 3.10778 1.13874 -3.11514 -1.04526 -3.12921 -1.09990 0.96998 0.89367 3.01243 -1.20564 3.07298 -1.09145 0.97367 -1.18464 0.93411 2.99923 3.00961 -1.13618 0.87483 0.78970 2.92711 -1.34507 -1.22507 0.91233 2.92334 1.09010 -3.13961 -1.05428 0.99920 -3.10589 -1.05242 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 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 0.00001 0.00013 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00003 0.00008 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00035 0.00009 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00013 -0.00017 -0.00015 -0.00013 -0.00017 -0.00015 -0.00013 -0.00017 -0.00015 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00010 -0.00013 -0.00003 -0.00009 -0.00012 -0.00002 -0.00010 -0.00013 -0.00004 -0.00008 -0.00006 -0.00007 -0.00005 -0.00008 -0.00006 0.00001 -0.00011 0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00033 -0.00017 0.00002 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00011 -0.00006 -0.00012 -0.00011 -0.00005 -0.00012 -0.00011 -0.00006 -0.00012 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00005 0.00004 0.00007 0.00001 -0.00000 0.00002 0.00006 0.00005 0.00008 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00000 0.00000 -0.00006 -0.00007 -0.00009 -0.00009 -0.00011 -0.00007 -0.00010 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00008 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00025 -0.00023 -0.00027 -0.00024 -0.00022 -0.00026 -0.00025 -0.00023 -0.00027 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00005 0.00004 0.00006 0.00003 0.00002 0.00004 0.00007 0.00006 0.00008 -0.00009 -0.00012 -0.00008 -0.00006 -0.00009 -0.00005 -0.00010 -0.00013 -0.00009 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 -0.00015 2.54642 5.12849 2.89029 2.07139 2.06400 2.95233 2.06710 2.06797 2.89278 2.07395 2.06817 2.88282 2.93522 2.94644 2.05746 2.63849 2.59274 2.06026 2.62365 2.61944 2.08136 2.06850 2.77633 1.91867 1.91711 1.91934 1.89156 2.01208 1.86225 1.92691 1.84408 1.88837 1.92799 1.96559 1.86285 1.91112 1.90500 1.91185 1.91884 1.97647 1.85708 1.89872 1.89695 1.99950 1.89736 1.94136 1.88517 1.90077 1.83131 1.95206 1.96902 1.93890 1.87696 1.87841 1.84262 2.03220 1.93348 1.92384 1.86649 1.87045 1.82472 1.90245 1.90727 1.93878 1.86245 1.97204 1.87838 1.92187 1.93114 1.86146 3.03259 2.42265 3.00603 0.97276 -1.16231 -1.24754 3.00237 0.86731 0.81420 -1.21907 2.92905 -0.95373 -3.07079 1.23263 3.14154 1.02447 -0.95529 1.13436 -0.98270 -2.96246 0.98802 -1.04678 3.11081 3.08984 1.05504 -1.07055 -1.15995 3.08844 0.96285 -0.99145 1.03787 3.10774 1.13869 -3.11517 -1.04530 -3.12926 -1.09994 0.96993 0.89372 3.01246 -1.20558 3.07301 -1.09143 0.97371 -1.18457 0.93417 2.99932 3.00952 -1.13629 0.87476 0.78964 2.92701 -1.34512 -1.22517 0.91220 2.92325 1.08995 -3.13977 -1.05444 0.99903 -3.10604 -1.05257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000597 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.107816e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 24 26 15 23 25 17 18 20 21 22 1.3475 2.7139 1.5295 1.0961 1.0922 1.5623 1.0939 1.0943 1.5308 1.0975 1.0944 1.5255 1.5532 1.5592 1.0888 1.3962 1.372 1.0902 1.3884 1.3861 1.1014 1.0946 1.4692 1.0153 1.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 24 11 11 11 15 15 23 8 8 8 17 17 18 16 16 21 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 24 26 24 26 26 15 23 25 23 25 25 17 18 20 18 20 20 21 22 22 109.9715 108.3787 115.2818 106.6986 110.4036 105.6585 108.1951 110.4658 112.6201 106.7339 109.4996 109.1485 109.541 109.9418 113.2432 106.403 108.7887 108.6868 114.564 108.7115 111.2332 108.0114 108.9046 104.9253 111.8466 112.8165 111.0896 107.5415 107.625 105.5742 116.4361 110.7792 110.2271 106.944 107.1702 104.5477 109.0017 109.2784 111.084 106.7104 112.9901 107.6237 110.1164 110.6459 106.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 11 1 19 6 -1 173.7559 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 24 26 14 24 26 14 24 26 15 23 25 15 23 25 15 23 25 21 22 21 22 21 172.2316 55.7335 -66.5966 -71.4797 172.0222 49.6921 46.6493 -69.8488 167.8211 -54.6304 -175.9301 70.6404 180.0104 58.7107 -54.7189 65.0082 -56.2915 -169.7211 56.6119 -59.9739 178.239 177.0366 60.4508 -61.3363 -66.4573 176.9569 55.1698 -56.8035 59.4676 178.0628 65.2448 -178.4841 -59.889 -179.2907 -63.0196 55.5755 51.2035 172.5993 -69.078 176.0689 -62.5353 55.7874 -67.8751 53.5208 171.8435 172.4378 -65.0981 50.1243 45.2467 167.7108 -77.0669 -70.1912 52.2729 167.4953 62.4581 -179.8865 -60.4056 57.2498 -177.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 12 13 16 20 1 23 24 25 26 4 5 6 7 9 10 14 15 17 18 21 22 TZVP 19 Def2SVP P 1 1.00 3.3986441258e-03 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 9 No pseudopotential on this center. 26 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 26 26 26 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.9800628 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:26nOCCHHHHCHHCCCHHCHHCsNHHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3966,-.1879,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8061,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3155,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;-3.8851,-1.0354,-1.0986;-3.6135,.9408,-3.5092;1.7455,.4845,-5.3913;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.7012,-.0754,-6.3578;2.3424,.0365,-7.2845;3.5751,.4042,-6.2785;-3.6895,1.4138,-1.5794;-4.1747,-1.5738,-2.9914;-2.05,1.9953,-2.8842;-2.7198,-2.5335,-1.6609;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,1/E:(5,6)(9,10,11,12) 0.000000 2.415412 0.000000 2.992849 1.525390 0.000000 3.354639 1.096605 2.158898 0.000000 2.620720 1.094928 2.146498 1.762395 0.000000 2.574088 2.135308 1.093275 3.043695 2.533499 0.000000 3.491260 2.161670 1.094098 2.462706 3.053968 1.754533 0.000000 4.309613 2.551715 1.526789 2.863010 2.707111 2.150896 2.148517 0.000000 4.957964 2.809669 2.167731 2.686295 3.018889 3.063491 2.512520 1.093641 0.000000 4.355479 2.789297 2.159612 3.230606 2.495096 2.499658 3.056163 1.093148 1.756689 0.000000 1.399275 1.553305 2.585512 2.185427 2.141781 2.710269 2.911249 3.940874 4.307604 4.171624 0.000000 2.375330 2.505549 3.900681 2.713034 2.677469 4.136191 4.279604 5.046924 5.226017 5.110556 1.537616 0.000000 2.434909 2.542471 3.085058 2.798881 3.464745 3.278919 2.828113 4.551197 4.816433 5.089139 1.541470 2.502340 0.000000 2.631228 3.462671 4.728777 3.726953 3.675910 4.811647 5.012520 5.990450 6.235123 6.074684 2.164081 1.092676 2.734370 0.000000 3.387583 2.792249 3.421250 2.603589 3.775875 3.908244 3.004965 4.721978 4.738376 5.353892 2.204420 2.785392 1.094839 3.128978 0.000000 5.273483 3.906968 2.527832 4.265199 4.149799 2.742662 2.736509 1.540327 2.163531 2.160715 5.103886 6.381088 5.470565 7.241648 5.698154 0.000000 5.582229 4.206356 2.771798 4.434085 4.692521 3.085456 2.527541 2.177391 2.521722 3.070402 5.285661 6.625785 5.339530 7.436324 5.466234 1.093611 0.000000 5.046870 4.184271 2.758636 4.775243 4.364978 2.520403 3.063674 2.171883 3.068520 2.512215 5.167056 6.525897 5.579710 7.293309 6.000612 1.093035 1.756997 0.000000 2.700000 4.851831 4.827963 5.902843 4.844448 3.887990 5.314096 5.898288 6.829680 5.780201 4.080154 4.909900 4.711624 4.825127 5.789449 6.354617 6.743713 5.673381 0.000000 6.580711 5.063368 3.849910 5.293993 5.121510 4.114111 4.114511 2.513818 2.754165 2.748760 6.395492 7.556075 6.854675 8.482948 7.001587 1.470000 2.086767 2.085931 7.578911 0.000000 7.136634 5.389653 4.242576 5.425609 5.540657 4.699413 4.336662 2.905353 2.778379 3.313941 6.774869 7.886326 7.111558 8.842877 7.109358 2.034920 2.240763 2.883111 8.353089 1.000000 0.000000 7.124540 5.843005 4.532407 6.167158 5.902891 4.607719 4.752138 3.337071 3.712903 3.519129 7.080658 8.315581 7.498396 9.195561 7.722178 2.034920 2.506005 2.219199 7.807477 1.000000 1.632993 0.000000 2.821227 3.723935 4.332757 4.020844 4.494944 4.326814 4.100814 5.832523 6.152234 6.299615 2.364258 2.828756 1.350000 2.503594 1.988341 6.703202 6.564440 6.695797 4.671931 8.117330 8.415935 8.710564 0.000000 3.579376 2.889429 4.323815 2.543982 3.188770 4.846985 4.536681 5.315649 5.215439 5.491154 2.401791 1.350000 2.889975 1.989041 2.628026 6.711498 6.855039 7.057893 6.205133 7.800973 7.968440 8.647302 3.339839 0.000000 2.827931 2.948824 2.772530 3.354918 3.931614 2.783634 2.223728 4.229404 4.637527 4.921840 2.383318 3.702634 1.350000 3.967562 1.986683 4.793133 4.511007 4.797644 4.557140 6.239210 6.518632 6.759761 2.174514 4.155022 0.000000 2.730507 2.851156 4.267642 3.176973 2.463298 4.425659 4.921686 5.147433 5.369155 4.922380 2.364699 1.350000 3.694585 1.979501 4.035596 6.554602 7.003712 6.657789 4.951205 7.582207 7.990963 8.341297 4.065428 2.192701 4.738701 0.000000 0.3401692 0.2438017 0.1728621 -14.28018 -10.30054 -10.29536 -10.19241 -10.17887 -10.14452 -10.13797 -10.13753 -1.24487 -1.24098 -1.18467 -1.18271 -1.03401 -0.89549 -0.87355 -0.77127 -0.73247 -0.68631 -0.67472 -0.61482 -0.57346 -0.56587 -0.53803 -0.53603 -0.53228 -0.52546 -0.51215 -0.51186 -0.50674 -0.50329 -0.49178 -0.45211 -0.43479 -0.43219 -0.41884 -0.41645 -0.40149 -0.40004 -0.39608 -0.38579 -0.38247 -0.36688 -0.34883 -0.33927 -0.32993 -0.31334 -0.30746 -0.30137 -0.29601 -0.23071 -0.18587 -0.18160 -0.02902 -0.00329 0.00012 0.00084 0.01601 0.01900 0.02001 0.02984 0.04050 0.04316 0.04915 0.05447 0.05708 0.06928 0.08139 0.09386 0.09811 0.10566 0.11119 0.11829 0.13353 0.13756 0.14618 0.15056 0.16059 0.16656 0.16728 0.17125 0.17558 0.18025 0.18234 0.19042 0.19463 0.19662 0.20132 0.20779 0.23053 0.23795 0.25270 0.25573 0.26544 0.27424 0.28515 0.29106 0.29304 0.29991 0.30407 0.31049 0.31608 0.32868 0.33193 0.34894 0.35868 0.36461 0.37651 0.38938 0.39393 0.40223 0.41074 0.42195 0.42742 0.43007 0.43776 0.44356 0.45270 0.45650 0.46381 0.46798 0.47606 0.48321 0.49079 0.50070 0.50638 0.51357 0.51973 0.52712 0.53204 0.53832 0.54586 0.56344 0.56956 0.57865 0.59519 0.59862 0.60387 0.62157 0.63116 0.64838 0.65044 0.66173 0.67623 0.71310 0.72320 0.74419 0.75226 0.75856 0.79412 0.81548 0.82041 0.83435 0.84707 0.86703 0.89272 0.91022 0.92127 1.03602 1.05279 1.11316 1.12879 1.16820 1.18551 1.20698 1.24507 1.26760 1.27478 1.27931 1.30791 1.31330 1.32114 1.32696 1.32990 1.34094 1.35661 1.37833 1.39077 1.40185 1.42687 1.44145 1.44519 1.46259 1.47353 1.48569 1.49468 1.50257 1.51005 1.52309 1.55112 1.55578 1.59247 1.59670 1.63937 1.64789 1.65331 1.66532 1.67572 1.69184 1.70672 1.72076 1.73124 1.75595 1.77312 1.78551 1.80265 1.81088 1.84735 1.85902 1.86641 1.87033 1.88596 1.89892 1.90887 1.91710 1.93053 1.94348 1.94819 1.97733 2.00245 2.01255 2.01799 2.04416 2.06614 2.08416 2.11454 2.12956 2.14320 2.15252 2.17025 2.18978 2.20360 2.22660 2.24781 2.26803 2.28530 2.30489 2.30736 2.32691 2.38865 2.41514 2.45081 2.46295 2.47937 2.49107 2.54198 2.56409 2.57608 2.60090 2.61462 2.62868 2.65382 2.65983 2.67683 2.68967 2.70021 2.70742 2.72609 2.73567 2.75362 2.76930 2.78732 2.80717 2.83902 2.85702 2.87335 2.90610 2.93354 2.93967 2.94356 2.97806 3.00742 3.01764 3.05226 3.07153 3.07642 3.09102 3.10623 3.12763 3.13538 3.14545 3.14746 3.15477 3.17691 3.20187 3.21290 3.22475 3.23728 3.25432 3.27390 3.28985 3.31108 3.31779 3.33148 3.33725 3.34964 3.36592 3.37180 3.37930 3.39507 3.40635 3.42200 3.42963 3.43500 3.44097 3.44542 3.47386 3.47643 3.48779 3.50760 3.52538 3.54351 3.58513 3.67516 3.69079 3.71977 3.75274 3.85431 3.96577 4.01227 4.07660 4.10390 4.13847 4.21258 4.44746 4.46502 4.60051 4.68072 19.61881 21.92426 21.96669 21.99762 22.08003 22.14004 22.15155 22.21208 31.74931 43.89348 56.93756 57.00368 57.07886 57.12072 7.2392 4.5379 8.1461 11.8049 -111.1227 -107.4877 -97.2715 2.2433 -7.4381 -9.9986 -5.8288 -2.1937 8.0225 2.2433 -7.4381 -9.9986 347.5721 19.3073 695.3918 125.2432 30.2429 274.5550 109.0602 72.1137 281.8214 -14.6377 -3122.0677 -854.4132 -5940.2890 -147.3093 -518.0997 -177.2271 -114.7470 -435.8112 -509.9719 -730.0186 -1627.6298 -1344.9887 -200.3938 -162.1052 76.9954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.9800628 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:26nOCCHHHHCHHCCCHHCHHCsNHHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3944,-.3233,-1.158;-1.4037,-.7553,-3.5705;-.2032,.1324,-3.9022;-2.0948,-.7835,-4.4209;-1.0463,-1.7768,-3.4227;.3937,.253,-2.9935;-.5364,1.1327,-4.1954;.6715,-.4516,-5.0144;.0609,-.6224,-5.9102;1.0564,-1.4304,-4.7116;-2.1678,-.382,-2.2599;-3.2789,-1.4434,-2.0329;-2.9324,.958,-2.4852;-3.8084,-1.2814,-1.0954;-3.4842,1.0506,-3.4209;1.8498,.4432,-5.3862;1.4689,1.4341,-5.6798;2.4794,.5967,-4.5041;-.4623,1.5409,.58;2.6817,-.1821,-6.4232;2.1417,-.3113,-7.2733;3.4639,.4175,-6.664;-3.8372,1.1875,-1.4574;-4.2293,-1.4596,-3.0556;-2.0536,2.0279,-2.4208;-2.7523,-2.7099,-1.9992;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,1/E:(5,6)(9,10,11,12) 0.000000 2.450902 0.000000 3.026022 1.529470 0.000000 3.368795 1.096132 2.164719 0.000000 2.713336 1.092225 2.141414 1.755697 0.000000 2.626504 2.140240 1.093861 3.050342 2.525468 0.000000 3.475858 2.169621 1.094323 2.480138 3.053190 1.755960 0.000000 4.376761 2.546296 1.530793 2.848644 2.690835 2.158180 2.154031 0.000000 4.978988 2.763466 2.161407 2.625029 2.957415 3.063370 2.525388 1.097486 0.000000 4.456372 2.794589 2.164232 3.229989 2.490496 2.494908 3.061455 1.094427 1.755169 0.000000 1.347496 1.562323 2.611728 2.199188 2.134230 2.739125 2.949879 3.956469 4.283600 4.183862 0.000000 2.360332 2.520729 3.929008 2.745983 2.650862 4.157973 4.339792 5.047657 5.182836 5.096086 1.553239 0.000000 2.401801 2.539764 3.184039 2.735226 3.451841 3.437838 2.948958 4.623038 4.815425 5.154765 1.559192 2.468024 0.000000 2.597928 3.490760 4.782676 3.774049 3.645609 4.859534 5.113086 6.009707 6.211900 6.063378 2.203760 1.088765 2.777357 0.000000 3.372782 2.759022 3.440897 2.508859 3.733280 3.982126 3.048985 4.697459 4.643627 5.332735 2.265682 2.861587 1.090248 3.309278 0.000000 5.384191 3.913865 2.552195 4.242168 4.143795 2.807346 2.754483 1.525524 2.147132 2.143557 5.157067 6.411484 5.616976 7.307521 5.716891 0.000000 5.633207 4.182635 2.765913 4.382032 4.661597 3.125200 2.513059 2.152784 2.502955 3.051674 5.312171 6.642384 5.459295 7.499343 5.457391 1.101409 0.000000 5.200878 4.216459 2.788281 4.778635 4.385638 2.598109 3.078601 2.151280 3.051679 2.485379 5.252706 6.589934 5.787481 7.394808 6.078210 1.094603 1.761977 0.000000 2.713871 4.835927 4.705401 5.751283 5.231595 3.893761 4.793370 6.045919 6.861218 6.255824 3.830372 4.864824 3.979549 4.687133 5.037843 6.491999 6.551748 5.949219 0.000000 6.660062 5.015674 3.844118 5.213978 5.044239 4.145711 4.128902 2.469450 2.706605 2.670134 6.394555 7.509626 6.951709 8.468473 6.967919 1.469165 2.153035 2.080958 7.867535 0.000000 7.063969 5.145587 4.130321 5.128966 5.209404 4.657240 4.327849 2.698778 2.506869 2.998746 6.611340 7.624022 7.091068 8.631916 6.953132 2.053137 2.457262 2.933714 8.478478 1.015317 0.000000 7.380164 5.885429 4.599606 6.113277 5.971806 4.788019 4.754744 3.357621 3.637278 3.608651 7.193774 8.388959 7.659457 9.315618 7.693795 2.058810 2.445836 2.380402 8.315763 1.014496 1.628019 0.000000 2.887888 3.763220 4.505113 3.962722 4.520885 4.597157 4.288919 5.972237 6.188544 6.433509 2.427879 2.750375 1.388367 2.495544 1.999619 6.952057 6.785561 7.037861 3.958097 8.308487 8.474505 9.000392 0.000000 3.595609 2.957166 4.411381 2.622461 3.219709 4.930424 4.653640 5.373141 5.220638 5.539059 2.458449 1.396234 2.802122 2.012766 2.643785 6.782851 6.908616 7.164727 6.034158 7.793219 7.726328 8.702191 3.116903 0.000000 2.749092 3.080726 3.035034 3.450562 4.061303 3.076949 2.500516 4.505697 4.865314 5.184528 2.418040 3.701612 1.386134 3.973401 2.000568 5.151818 4.835445 5.190070 3.431326 6.582277 6.827777 7.144271 2.194477 4.159286 0.000000 2.871802 2.847516 4.265927 3.163616 2.409903 4.434575 4.949666 5.090612 5.250538 4.847752 2.414259 1.372025 3.704319 1.993106 4.086350 6.526371 6.966957 6.676819 5.474131 7.449218 7.584244 8.377479 4.081719 2.204673 4.807616 0.000000 0.3743719 0.2442574 0.1729290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 26 MxSgA2= 26. 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 26 MxSgA2= 26. 1 2.84810661e+00 1.78533074e+00 3.20490611e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 1 1 1 1 6 1 1 6 6 6 1 1 6 1 1 55 7 1 1 9 9 9 9 -0.017747200 0.004296919 -0.012425000 -0.004691863 0.001410656 -0.004976856 0.000946932 -0.000331177 -0.003424430 0.000938935 -0.000778497 -0.001841445 -0.002006960 0.001842319 0.000516758 -0.000388399 0.000287027 0.000113743 0.002142758 -0.002026817 -0.000175122 0.006580539 0.007605948 0.000424080 -0.000516324 -0.000489559 -0.001311973 0.001555274 -0.000749374 -0.000815718 0.036597405 -0.005510729 0.018034285 0.009423445 0.030410213 0.023335077 -0.001044394 -0.029746851 -0.012087288 -0.002077616 -0.002949313 -0.000037517 -0.001154975 0.003769016 0.000434867 -0.001452911 -0.003145706 -0.004920538 -0.006580961 0.003820246 0.005377857 -0.000925468 -0.001399387 0.001211861 -0.002430322 -0.001094003 -0.002391858 -0.004756154 -0.012231782 0.014585639 -0.000237891 0.000682042 -0.011755436 0.009731066 0.005242405 -0.004115862 -0.014258318 0.011030551 0.015766211 -0.016845895 -0.009349618 -0.019078604 0.007059759 0.017846393 0.000395226 0.002139537 -0.018440921 -0.000837956 0.036597405 0.010011207 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -823.846863421543 -823.846865234058 -0.000001812515 -823.846865244056 -0.000000009997 -823.846865254163 -0.000000010108 -823.846865254972 -0.000000000809 -823.846865255131 -0.000000000160 -823.846865255106 0.000000000025 -823.846865255 7 8.059062204354e+02 -3.944391191928e+03 1.311816692181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073476239 LenY= 1073345477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT42853.400S Thu Jun 20 12:20:42 2024 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 O C C H H H H C H H C C C H H C H H Cs N H H F F F F -0.678074 -0.308036 -0.220213 0.105609 0.122407 0.085461 0.108092 -0.112185 0.094810 0.102541 0.152395 0.213451 0.209600 0.112089 0.110884 -0.295144 0.114698 0.108979 0.839241 -0.433288 0.208130 0.210926 -0.215455 -0.215157 -0.211538 -0.210223 -0.00000 -14.28544 -10.30764 -10.29846 -10.20485 -10.18090 -10.14902 -10.14600 -10.14167 -1.23660 -1.22488 -1.18009 -1.16908 -1.03405 -0.92041 -0.87282 -0.77588 -0.73574 -0.68917 -0.67656 -0.61802 -0.57526 -0.56293 -0.53539 -0.53210 -0.52340 -0.51894 -0.51223 -0.51139 -0.50694 -0.49508 -0.47936 -0.46121 -0.43881 -0.43301 -0.41941 -0.41645 -0.40167 -0.40072 -0.39725 -0.38747 -0.37925 -0.36996 -0.35406 -0.34641 -0.33440 -0.32460 -0.31536 -0.30914 -0.30593 -0.23503 -0.19339 -0.19013 -0.02839 -0.00329 -0.00051 0.00116 0.01553 0.01889 0.01994 0.02934 0.04146 0.04336 0.04772 0.05274 0.05719 0.06446 0.08019 0.08904 0.09423 0.09913 0.10751 0.11305 0.13049 0.13434 0.14151 0.14857 0.15331 0.16142 0.16411 0.16926 0.17146 0.17396 0.17667 0.18408 0.18555 0.19210 0.19684 0.19964 0.22729 0.23700 0.24395 0.24889 0.25812 0.26509 0.27683 0.27973 0.28600 0.30217 0.30411 0.30605 0.31109 0.32620 0.34470 0.34664 0.35568 0.36017 0.37428 0.38264 0.39260 0.39445 0.41168 0.42128 0.42429 0.43126 0.43537 0.45101 0.45581 0.46199 0.46859 0.47432 0.47960 0.48207 0.48856 0.49124 0.50256 0.50916 0.51891 0.53021 0.53364 0.53834 0.55079 0.56077 0.56742 0.57349 0.58785 0.59160 0.60069 0.62391 0.63395 0.63941 0.64989 0.66839 0.68164 0.71201 0.72601 0.72975 0.74651 0.75772 0.77850 0.79844 0.81282 0.83903 0.84053 0.85556 0.88023 0.91556 0.93116 1.02154 1.06159 1.10958 1.12963 1.16284 1.18776 1.21545 1.22343 1.26054 1.26760 1.28911 1.31020 1.31817 1.32256 1.33035 1.33140 1.35176 1.35487 1.38130 1.38580 1.39400 1.40939 1.42748 1.43007 1.45154 1.47011 1.47273 1.48816 1.50318 1.51472 1.52196 1.55081 1.56239 1.59279 1.60970 1.63609 1.64441 1.64695 1.65653 1.68432 1.68599 1.69821 1.71687 1.72868 1.75238 1.76507 1.77537 1.79636 1.80738 1.82883 1.84674 1.85808 1.86031 1.87879 1.89116 1.89676 1.90703 1.91791 1.93657 1.94143 1.97143 1.98906 1.99222 2.00762 2.02838 2.05835 2.07269 2.09595 2.10931 2.12553 2.14161 2.16236 2.18108 2.19165 2.20313 2.21711 2.23249 2.26724 2.28485 2.29712 2.33073 2.37446 2.40361 2.43314 2.45057 2.47242 2.48217 2.54074 2.55027 2.58329 2.59522 2.60740 2.62258 2.63597 2.65482 2.66435 2.68495 2.69560 2.70007 2.72743 2.73439 2.74352 2.76572 2.78638 2.79206 2.82852 2.84345 2.85911 2.87395 2.90773 2.92195 2.92726 2.99036 3.00417 3.01809 3.05864 3.06208 3.07609 3.10029 3.10460 3.11730 3.13358 3.14065 3.15061 3.15730 3.16716 3.20180 3.20586 3.21292 3.23701 3.24663 3.26430 3.28394 3.29259 3.31623 3.33137 3.34147 3.34483 3.35349 3.36895 3.37700 3.37884 3.39132 3.40140 3.41222 3.41542 3.42765 3.43465 3.44827 3.45124 3.46400 3.49431 3.51685 3.52854 3.57299 3.62558 3.65506 3.68035 3.70629 3.83135 3.94921 3.96243 4.04496 4.08494 4.13593 4.26289 4.41478 4.45565 4.53848 4.61469 19.61239 21.88708 21.94440 21.96380 22.06697 22.12923 22.17374 22.20210 31.73568 43.89035 56.90397 56.97006 57.06211 57.16333 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 O C C H H H H C H H C C C H H C H H Cs N H H F F F F -0.657567 -0.295771 -0.218878 0.112173 0.127992 0.097834 0.103675 -0.192926 0.095151 0.115271 0.146143 0.230483 0.206395 0.121596 0.135042 -0.193494 0.098170 0.106446 0.844530 -0.440767 0.203499 0.205012 -0.241199 -0.242576 -0.246051 -0.220184 -0.00000 1.90519145e+00 3.31663459e+00 2.72626848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8425 8.4300 6.9295 11.9387 -116.8872 -100.2099 -94.4848 -2.0649 -10.4124 -8.7404 -13.0265 3.6507 9.3758 -2.0649 -10.4124 -8.7404 397.2615 -5.9380 667.8309 131.6352 20.1241 298.0696 126.3118 54.3047 286.8131 -9.7085 -3331.8108 -1071.4736 -5626.1955 -118.1837 -481.8951 -163.6172 -206.7462 -430.0422 -530.2278 -771.2840 -1685.4893 -1363.0197 -248.3983 -151.2173 54.1096 0 -823.8468653 4.35E-9 4.261E-6 -9.684903,2.7142102,6.9706928,-1.5351801,-7.7413481,-6.4982746 C01 [X(C7H12Cs1F4N1O1)] 1.9051915 3.3166346 2.7262685 0.000006371 0.000000605 0.000004054 -0.000003003 -0.000001099 0.000010786 0.000000786 -0.000002884 -0.000005734 -0.000000991 0.000002064 0.000000999 -0.000000346 0.000002666 -0.000000052 0.000002082 -0.000000467 -0.000001455 0.000000656 0.000001076 0.000000012 -0.000003166 0.000001258 -0.000001085 -0.000002794 -0.000001290 -0.000000587 -0.000002931 -0.000002698 -0.000002292 -0.000003470 0.000001591 -0.000010878 -0.000000586 -0.000003625 0.000002484 0.000009509 -0.000001919 0.000000875 0.000004632 0.000003697 0.000003199 0.000001196 0.000003008 0.000007056 -0.000006856 -0.000002295 -0.000003708 0.000000507 -0.000002590 -0.000003630 -0.000000167 -0.000003088 -0.000004667 0.000007247 0.000000629 -0.000000219 -0.000000183 -0.000001135 -0.000010296 -0.000004673 -0.000002994 0.000000016 -0.000006284 -0.000005466 -0.000005226 -0.000005683 0.000003375 0.000009281 0.000002057 0.000002360 0.000007170 0.000009404 0.000006703 -0.000001016 -0.000003314 0.000002520 0.000004913 322.9800628 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:26nOCCHHHHCHHCCCHHCHHCsNHHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3944,-.3233,-1.158;-1.4037,-.7553,-3.5705;-.2032,.1324,-3.9022;-2.0948,-.7835,-4.4209;-1.0463,-1.7768,-3.4227;.3937,.253,-2.9935;-.5364,1.1327,-4.1954;.6715,-.4516,-5.0144;.0609,-.6224,-5.9102;1.0564,-1.4304,-4.7116;-2.1678,-.382,-2.2599;-3.2789,-1.4434,-2.0329;-2.9324,.958,-2.4852;-3.8084,-1.2814,-1.0954;-3.4842,1.0506,-3.4209;1.8498,.4432,-5.3862;1.4689,1.4341,-5.6798;2.4794,.5967,-4.5041;-.4623,1.5409,.58;2.6817,-.1821,-6.4232;2.1417,-.3113,-7.2733;3.4639,.4175,-6.664;-3.8372,1.1875,-1.4574;-4.2293,-1.4596,-3.0556;-2.0536,2.0279,-2.4208;-2.7523,-2.7099,-1.9992;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,1/E:(5,6)(9,10,11,12) Gaussian 16 GINC-G1NODEN8 G1JESUS Title EM64L-G16RevB.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 322.9800628 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:26nOCCHHHHCHHCCCHHCHHCsNHHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3944,-.3233,-1.158;-1.4037,-.7553,-3.5705;-.2032,.1324,-3.9022;-2.0948,-.7835,-4.4209;-1.0463,-1.7768,-3.4227;.3937,.253,-2.9935;-.5364,1.1327,-4.1954;.6715,-.4516,-5.0144;.0609,-.6224,-5.9102;1.0564,-1.4304,-4.7116;-2.1678,-.382,-2.2599;-3.2789,-1.4434,-2.0329;-2.9324,.958,-2.4852;-3.8084,-1.2814,-1.0954;-3.4842,1.0506,-3.4209;1.8498,.4432,-5.3862;1.4689,1.4341,-5.6798;2.4794,.5967,-4.5041;-.4623,1.5409,.58;2.6817,-.1821,-6.4232;2.1417,-.3113,-7.2733;3.4639,.4175,-6.664;-3.8372,1.1875,-1.4574;-4.2293,-1.4596,-3.0556;-2.0536,2.0279,-2.4208;-2.7523,-2.7099,-1.9992;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,1/E:(5,6)(9,10,11,12) Title Redundant internal coordinates found in file. (old form). 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 12 1 1 133 14 1 1 19 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 2 1 1 1 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 0.0000000 4.5500000 1.0000000 1.0000000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191759.1.iqtc04.q/Gau-18904.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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 24 26 15 23 25 17 18 20 21 22 1.3475 2.7139 1.5295 1.0961 1.0922 1.5623 1.0939 1.0943 1.5308 1.0975 1.0944 1.5255 1.5532 1.5592 1.0888 1.3962 1.372 1.0902 1.3884 1.3861 1.1014 1.0946 1.4692 1.0153 1.0145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 24 11 11 11 15 15 23 8 8 8 17 17 18 16 16 21 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 24 26 24 26 26 15 23 25 23 25 25 17 18 20 18 20 20 21 22 22 109.9715 108.3787 115.2818 106.6986 110.4036 105.6585 108.1951 110.4658 112.6201 106.7339 109.4996 109.1485 109.541 109.9418 113.2432 106.403 108.7887 108.6868 114.564 108.7115 111.2332 108.0114 108.9046 104.9253 111.8466 112.8165 111.0896 107.5415 107.625 105.5742 116.4361 110.7792 110.2271 106.944 107.1702 104.5477 109.0017 109.2784 111.084 106.7104 112.9901 107.6237 110.1164 110.6459 106.6533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 11 11 1 1 19 19 6 6 -1 -2 173.7559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 138.8119 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 24 26 14 24 26 14 24 26 15 23 25 15 23 25 15 23 25 21 22 21 22 21 22 172.2316 55.7335 -66.5966 -71.4797 172.0222 49.6921 46.6493 -69.8488 167.8211 -54.6304 -175.9301 70.6404 -179.9896 58.7107 -54.7189 65.0082 -56.2915 -169.7211 56.6119 -59.9739 178.239 177.0366 60.4508 -61.3363 -66.4573 176.9569 55.1698 -56.8035 59.4676 178.0628 65.2448 -178.4841 -59.889 -179.2907 -63.0196 55.5755 51.2035 172.5993 -69.078 176.0689 -62.5353 55.7874 -67.8751 53.5208 171.8435 172.4378 -65.0981 50.1243 45.2467 167.7108 -77.0669 -70.1912 52.2729 167.4953 62.4581 -179.8865 -60.4056 57.2498 -177.9544 -60.299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00169 0.00220 0.00248 0.00310 0.00470 0.00547 0.01478 0.02392 0.03042 0.03380 0.03536 0.03818 0.03833 0.03889 0.04032 0.04374 0.04571 0.04959 0.04988 0.05892 0.05969 0.06810 0.07044 0.07072 0.07372 0.07529 0.08238 0.09575 0.10222 0.10679 0.11118 0.12586 0.13525 0.13652 0.14272 0.14650 0.15872 0.16010 0.16968 0.17329 0.18796 0.19519 0.20332 0.20921 0.22946 0.23603 0.23836 0.26543 0.26995 0.27359 0.27828 0.28879 0.30070 0.30678 0.31400 0.31963 0.32367 0.32448 0.32654 0.33108 0.33313 0.33570 0.33826 0.33984 0.34392 0.35404 0.40078 0.40225 0.44204 0.44487 0.45386 Angle between quadratic step and forces= 78.30 degrees. 1 2 0.00020118 0.00000003 0.00000002 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 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 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 2.54640 5.12847 2.89028 2.07139 2.06401 2.95236 2.06710 2.06797 2.89278 2.07395 2.06817 2.88282 2.93520 2.94645 2.05747 2.63850 2.59275 2.06027 2.62363 2.61941 2.08136 2.06850 2.77632 1.91867 1.91712 1.91936 1.89157 2.01205 1.86224 1.92691 1.84409 1.88836 1.92799 1.96559 1.86286 1.91113 1.90500 1.91185 1.91885 1.97647 1.85708 1.89872 1.89694 1.99952 1.89737 1.94139 1.88515 1.90074 1.83129 1.95209 1.96902 1.93888 1.87695 1.87841 1.84262 2.03219 1.93346 1.92383 1.86652 1.87047 1.82470 1.90244 1.90727 1.93878 1.86245 1.97205 1.87839 1.92189 1.93114 1.86145 3.03261 2.42272 3.00601 0.97273 -1.16233 -1.24756 3.00235 0.86729 0.81418 -1.21909 2.92903 -0.95348 -3.07056 1.23291 -3.14141 1.02469 -0.95502 1.13461 -0.98247 -2.96219 0.98806 -1.04674 3.11086 3.08987 1.05507 -1.07052 -1.15990 3.08848 0.96290 -0.99141 1.03791 3.10778 1.13874 -3.11514 -1.04526 -3.12921 -1.09990 0.96998 0.89367 3.01243 -1.20564 3.07298 -1.09145 0.97367 -1.18464 0.93411 2.99923 3.00961 -1.13618 0.87483 0.78970 2.92711 -1.34507 -1.22507 0.91233 2.92334 1.09010 -3.13961 -1.05428 0.99920 -3.10589 -1.05242 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00009 -0.00007 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00025 -0.00024 -0.00027 -0.00023 -0.00022 -0.00026 -0.00024 -0.00023 -0.00027 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00005 0.00005 0.00006 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 -0.00006 -0.00010 -0.00012 -0.00010 -0.00016 -0.00016 -0.00017 -0.00017 -0.00016 -0.00016 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00009 -0.00007 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00025 -0.00024 -0.00027 -0.00023 -0.00022 -0.00026 -0.00024 -0.00023 -0.00027 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00005 0.00005 0.00006 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 -0.00006 -0.00010 -0.00012 -0.00010 -0.00016 -0.00016 -0.00017 -0.00017 -0.00016 -0.00016 2.54642 5.12851 2.89029 2.07139 2.06400 2.95232 2.06710 2.06798 2.89277 2.07395 2.06817 2.88282 2.93521 2.94644 2.05746 2.63849 2.59274 2.06026 2.62367 2.61943 2.08136 2.06850 2.77633 1.91866 1.91711 1.91933 1.89156 2.01208 1.86225 1.92691 1.84408 1.88838 1.92800 1.96559 1.86285 1.91112 1.90500 1.91186 1.91884 1.97647 1.85708 1.89872 1.89695 1.99950 1.89736 1.94137 1.88517 1.90076 1.83131 1.95206 1.96902 1.93890 1.87696 1.87841 1.84262 2.03221 1.93347 1.92383 1.86649 1.87046 1.82471 1.90245 1.90727 1.93879 1.86244 1.97204 1.87839 1.92188 1.93113 1.86146 3.03253 2.42265 3.00605 0.97277 -1.16229 -1.24753 3.00238 0.86732 0.81422 -1.21906 2.92907 -0.95373 -3.07079 1.23263 3.14154 1.02448 -0.95528 1.13436 -0.98270 -2.96246 0.98799 -1.04680 3.11079 3.08982 1.05502 -1.07057 -1.15997 3.08841 0.96282 -0.99146 1.03786 3.10773 1.13869 -3.11518 -1.04530 -3.12927 -1.09995 0.96993 0.89370 3.01245 -1.20560 3.07300 -1.09144 0.97370 -1.18459 0.93416 2.99929 3.00953 -1.13628 0.87475 0.78964 2.92702 -1.34513 -1.22517 0.91221 2.92325 1.08994 -3.13977 -1.05445 0.99903 -3.10605 -1.05258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000618 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.059386e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 24 26 15 23 25 17 18 20 21 22 1.3475 2.7139 1.5295 1.0961 1.0922 1.5623 1.0939 1.0943 1.5308 1.0975 1.0944 1.5255 1.5532 1.5592 1.0888 1.3962 1.372 1.0902 1.3884 1.3861 1.1014 1.0946 1.4692 1.0153 1.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 24 11 11 11 15 15 23 8 8 8 17 17 18 16 16 21 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 24 26 24 26 26 15 23 25 23 25 25 17 18 20 18 20 20 21 22 22 109.9715 108.3787 115.2818 106.6986 110.4036 105.6585 108.1951 110.4658 112.6201 106.7339 109.4996 109.1485 109.541 109.9418 113.2432 106.403 108.7887 108.6868 114.564 108.7115 111.2332 108.0114 108.9046 104.9253 111.8466 112.8165 111.0896 107.5415 107.625 105.5742 116.4361 110.7792 110.2271 106.944 107.1702 104.5477 109.0017 109.2784 111.084 106.7104 112.9901 107.6237 110.1164 110.6459 106.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 11 1 19 6 -1 173.7559 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 24 26 14 24 26 14 24 26 15 23 25 15 23 25 15 23 25 21 22 21 22 21 172.2316 55.7335 -66.5966 -71.4797 172.0222 49.6921 46.6493 -69.8488 167.8211 -54.6304 -175.9301 70.6404 180.0104 58.7107 -54.7189 65.0082 -56.2915 -169.7211 56.6119 -59.9739 178.239 177.0366 60.4508 -61.3363 -66.4573 176.9569 55.1698 -56.8035 59.4676 178.0628 65.2448 -178.4841 -59.889 -179.2907 -63.0196 55.5755 51.2035 172.5993 -69.078 176.0689 -62.5353 55.7874 -67.8751 53.5208 171.8435 172.4378 -65.0981 50.1243 45.2467 167.7108 -77.0669 -70.1912 52.2729 167.4953 62.4581 -179.8865 -60.4056 57.2498 -177.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.450902 0.000000 3.026022 1.529470 0.000000 3.368795 1.096132 2.164719 0.000000 2.713336 1.092225 2.141414 1.755697 0.000000 2.626504 2.140240 1.093861 3.050342 2.525468 0.000000 3.475858 2.169621 1.094323 2.480138 3.053190 1.755960 0.000000 4.376761 2.546296 1.530793 2.848644 2.690835 2.158180 2.154031 0.000000 4.978988 2.763466 2.161407 2.625029 2.957415 3.063370 2.525388 1.097486 0.000000 4.456372 2.794589 2.164232 3.229989 2.490496 2.494908 3.061455 1.094427 1.755169 0.000000 1.347496 1.562323 2.611728 2.199188 2.134230 2.739125 2.949879 3.956469 4.283600 4.183862 0.000000 2.360332 2.520729 3.929008 2.745983 2.650862 4.157973 4.339792 5.047657 5.182836 5.096086 1.553239 0.000000 2.401801 2.539764 3.184039 2.735226 3.451841 3.437838 2.948958 4.623038 4.815425 5.154765 1.559192 2.468024 0.000000 2.597928 3.490760 4.782676 3.774049 3.645609 4.859534 5.113086 6.009707 6.211900 6.063378 2.203760 1.088765 2.777357 0.000000 3.372782 2.759022 3.440897 2.508859 3.733280 3.982126 3.048985 4.697459 4.643627 5.332735 2.265682 2.861587 1.090248 3.309278 0.000000 5.384191 3.913865 2.552195 4.242168 4.143795 2.807346 2.754483 1.525524 2.147132 2.143557 5.157067 6.411484 5.616976 7.307521 5.716891 0.000000 5.633207 4.182635 2.765913 4.382032 4.661597 3.125200 2.513059 2.152784 2.502955 3.051674 5.312171 6.642384 5.459295 7.499343 5.457391 1.101409 0.000000 5.200878 4.216459 2.788281 4.778635 4.385638 2.598109 3.078601 2.151280 3.051679 2.485379 5.252706 6.589934 5.787481 7.394808 6.078210 1.094603 1.761977 0.000000 2.713871 4.835927 4.705401 5.751283 5.231595 3.893761 4.793370 6.045919 6.861218 6.255824 3.830372 4.864824 3.979549 4.687133 5.037843 6.491999 6.551748 5.949219 0.000000 6.660062 5.015674 3.844118 5.213978 5.044239 4.145711 4.128902 2.469450 2.706605 2.670134 6.394555 7.509626 6.951709 8.468473 6.967919 1.469165 2.153035 2.080958 7.867535 0.000000 7.063969 5.145587 4.130321 5.128966 5.209404 4.657240 4.327849 2.698778 2.506869 2.998746 6.611340 7.624022 7.091068 8.631916 6.953132 2.053137 2.457262 2.933714 8.478478 1.015317 0.000000 7.380164 5.885429 4.599606 6.113277 5.971806 4.788019 4.754744 3.357621 3.637278 3.608651 7.193774 8.388959 7.659457 9.315618 7.693795 2.058810 2.445836 2.380402 8.315763 1.014496 1.628019 0.000000 2.887888 3.763220 4.505113 3.962722 4.520885 4.597157 4.288919 5.972237 6.188544 6.433509 2.427879 2.750375 1.388367 2.495544 1.999619 6.952057 6.785561 7.037861 3.958097 8.308487 8.474505 9.000392 0.000000 3.595609 2.957166 4.411381 2.622461 3.219709 4.930424 4.653640 5.373141 5.220638 5.539059 2.458449 1.396234 2.802122 2.012766 2.643785 6.782851 6.908616 7.164727 6.034158 7.793219 7.726328 8.702191 3.116903 0.000000 2.749092 3.080726 3.035034 3.450562 4.061303 3.076949 2.500516 4.505697 4.865314 5.184528 2.418040 3.701612 1.386134 3.973401 2.000568 5.151818 4.835445 5.190070 3.431326 6.582277 6.827777 7.144271 2.194477 4.159286 0.000000 2.871802 2.847516 4.265927 3.163616 2.409903 4.434575 4.949666 5.090612 5.250538 4.847752 2.414259 1.372025 3.704319 1.993106 4.086350 6.526371 6.966957 6.676819 5.474131 7.449218 7.584244 8.377479 4.081719 2.204673 4.807616 0.000000 0.3743719 0.2442574 0.1729290 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -823.846865255128 -823.846865255 1 8.059062219028e+02 -3.944391194671e+03 1.311816693457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073476239 LenY= 1073345477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. Defaulting to unpruned grid for atomic number 55. 8470 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 1073741824 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.03D-12 1.23D-08 XBig12= 8.06D+01 1.37D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.03D-12 1.23D-08 XBig12= 7.84D+00 4.22D-01. 78 vectors produced by pass 2 Test12= 2.03D-12 1.23D-08 XBig12= 1.08D-01 5.22D-02. 78 vectors produced by pass 3 Test12= 2.03D-12 1.23D-08 XBig12= 7.51D-04 4.19D-03. 76 vectors produced by pass 4 Test12= 2.03D-12 1.23D-08 XBig12= 1.28D-06 1.22D-04. 27 vectors produced by pass 5 Test12= 2.03D-12 1.23D-08 XBig12= 1.59D-09 4.56D-06. 3 vectors produced by pass 6 Test12= 2.03D-12 1.23D-08 XBig12= 2.49D-12 1.64D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 418 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.238 6.325 126.079 -5.742 8.442 145.226 162.084 2.791 156.081 5.356 5.565 167.300 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT9781.800S Thu Jun 20 12:47:55 2024 -14.28544 -10.30764 -10.29846 -10.20485 -10.18090 -10.14902 -10.14600 -10.14167 -1.23660 -1.22488 -1.18009 -1.16908 -1.03405 -0.92041 -0.87282 -0.77588 -0.73574 -0.68917 -0.67656 -0.61802 -0.57526 -0.56293 -0.53539 -0.53210 -0.52340 -0.51894 -0.51223 -0.51139 -0.50694 -0.49508 -0.47936 -0.46121 -0.43881 -0.43301 -0.41941 -0.41645 -0.40167 -0.40072 -0.39725 -0.38747 -0.37925 -0.36996 -0.35406 -0.34641 -0.33440 -0.32460 -0.31536 -0.30914 -0.30593 -0.23503 -0.19339 -0.19013 -0.02839 -0.00329 -0.00051 0.00116 0.01553 0.01889 0.01994 0.02934 0.04146 0.04336 0.04772 0.05274 0.05719 0.06446 0.08019 0.08904 0.09423 0.09913 0.10751 0.11305 0.13049 0.13434 0.14151 0.14857 0.15331 0.16142 0.16411 0.16926 0.17146 0.17396 0.17667 0.18408 0.18555 0.19210 0.19684 0.19964 0.22729 0.23700 0.24395 0.24889 0.25812 0.26509 0.27683 0.27973 0.28600 0.30217 0.30411 0.30605 0.31109 0.32620 0.34470 0.34664 0.35568 0.36017 0.37428 0.38264 0.39260 0.39445 0.41168 0.42128 0.42429 0.43126 0.43537 0.45101 0.45581 0.46199 0.46859 0.47432 0.47960 0.48207 0.48856 0.49124 0.50256 0.50916 0.51891 0.53021 0.53364 0.53834 0.55079 0.56077 0.56742 0.57349 0.58785 0.59160 0.60069 0.62391 0.63395 0.63941 0.64989 0.66839 0.68164 0.71201 0.72601 0.72975 0.74651 0.75772 0.77850 0.79844 0.81282 0.83903 0.84053 0.85556 0.88023 0.91556 0.93116 1.02154 1.06159 1.10958 1.12963 1.16284 1.18776 1.21545 1.22343 1.26054 1.26760 1.28911 1.31020 1.31817 1.32256 1.33035 1.33140 1.35176 1.35487 1.38130 1.38580 1.39400 1.40939 1.42748 1.43007 1.45154 1.47011 1.47273 1.48816 1.50318 1.51472 1.52196 1.55081 1.56239 1.59279 1.60970 1.63609 1.64441 1.64695 1.65653 1.68432 1.68599 1.69821 1.71687 1.72868 1.75238 1.76507 1.77537 1.79636 1.80738 1.82883 1.84674 1.85808 1.86031 1.87879 1.89116 1.89676 1.90703 1.91791 1.93657 1.94143 1.97143 1.98906 1.99222 2.00762 2.02838 2.05835 2.07269 2.09595 2.10931 2.12553 2.14161 2.16236 2.18108 2.19165 2.20313 2.21711 2.23249 2.26724 2.28485 2.29712 2.33073 2.37446 2.40361 2.43314 2.45057 2.47242 2.48217 2.54074 2.55027 2.58329 2.59522 2.60740 2.62258 2.63597 2.65482 2.66435 2.68495 2.69560 2.70007 2.72743 2.73439 2.74352 2.76572 2.78638 2.79206 2.82852 2.84345 2.85911 2.87395 2.90773 2.92195 2.92726 2.99036 3.00417 3.01809 3.05864 3.06208 3.07609 3.10029 3.10460 3.11730 3.13358 3.14065 3.15061 3.15730 3.16716 3.20180 3.20586 3.21292 3.23701 3.24663 3.26430 3.28394 3.29259 3.31623 3.33137 3.34147 3.34483 3.35349 3.36895 3.37700 3.37884 3.39132 3.40140 3.41222 3.41542 3.42765 3.43465 3.44827 3.45124 3.46400 3.49431 3.51685 3.52854 3.57299 3.62558 3.65506 3.68035 3.70629 3.83135 3.94921 3.96243 4.04496 4.08494 4.13593 4.26289 4.41478 4.45565 4.53848 4.61469 19.61239 21.88708 21.94440 21.96380 22.06697 22.12923 22.17374 22.20210 31.73568 43.89035 56.90397 56.97006 57.06211 57.16333 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 O C C H H H H C H H C C C H H C H H Cs N H H F F F F -0.657567 -0.295771 -0.218878 0.112173 0.127992 0.097834 0.103675 -0.192926 0.095151 0.115271 0.146143 0.230483 0.206396 0.121596 0.135042 -0.193495 0.098170 0.106447 0.844530 -0.440767 0.203499 0.205012 -0.241199 -0.242576 -0.246051 -0.220184 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 16 19 20 23 24 25 26 O C C C C C C C Cs N F F F F -0.657567 -0.055606 -0.017369 0.017495 0.146143 0.352079 0.341438 0.011122 0.844530 -0.032255 -0.241199 -0.242576 -0.246051 -0.220184 -0.00000 1.90519163e+00 3.31663460e+00 2.72626872e+00 1.40237887e+02 6.32519474e+00 1.26079380e+02 -5.74166206e+00 8.44165260e+00 1.45226355e+02 -8.0874 -2.2719 -0.0009 -0.0008 0.0003 4.9973 20.1884 26.5749 38.5276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8211 26.0439 38.4055 49.4686 67.4301 80.2336 84.6873 109.9114 132.3358 142.3527 160.9229 191.7931 207.9256 250.0261 270.0432 305.6729 323.4601 356.3639 387.2954 451.3545 467.9172 544.1290 559.3667 645.7032 711.1590 744.0488 783.4678 829.3604 855.1758 905.0556 953.3970 975.3192 982.4403 990.0091 1031.6754 1058.6119 1076.7726 1079.5360 1090.0572 1132.1829 1149.9824 1163.7302 1222.9014 1252.2755 1277.0823 1320.2425 1326.9296 1341.3493 1349.4648 1355.2036 1372.6460 1375.6123 1395.3912 1400.3075 1427.9744 1478.7344 1487.5464 1505.0949 1520.6532 1650.1271 2939.9278 2998.1149 3016.1858 3022.9098 3034.0155 3045.9640 3063.0820 3080.7618 3103.5604 3123.7443 3480.8042 3558.0248 8.8335 8.6024 4.0829 2.3918 7.3160 4.9972 9.9000 5.4024 2.3112 3.1421 7.8501 4.8794 4.2611 1.4910 3.5082 14.7327 8.5397 4.4937 4.4768 5.6539 4.4009 8.4249 9.9766 4.9504 4.2616 1.1482 1.2902 2.2912 1.5037 1.9664 5.1434 2.5688 2.3915 7.7783 3.5044 2.7024 3.0815 4.2534 3.5653 2.2319 2.6666 2.4361 2.8352 1.4386 1.3812 1.2659 1.0543 1.1942 1.2662 1.3162 1.3567 1.1727 1.4051 1.3191 1.4645 1.0832 1.0796 1.0928 1.0931 1.0879 1.0734 1.0669 1.0648 1.0631 1.0816 1.0951 1.0991 1.1002 1.0879 1.0880 1.0497 1.0930 0.0020 0.0034 0.0035 0.0034 0.0196 0.0190 0.0418 0.0385 0.0238 0.0375 0.1198 0.1057 0.1085 0.0549 0.1507 0.8110 0.5264 0.3362 0.3956 0.6786 0.5677 1.4697 1.8392 1.2161 1.2698 0.3745 0.4666 0.9285 0.6479 0.9490 2.7545 1.4397 1.3600 4.4917 2.1976 1.7843 2.1051 2.9206 2.4960 1.6856 2.0777 1.9438 2.4981 1.3292 1.3272 1.3000 1.0938 1.2659 1.3586 1.4243 1.5061 1.3075 1.6119 1.5240 1.7595 1.3956 1.4075 1.4585 1.4893 1.7453 5.4663 5.6500 5.7072 5.7237 5.8661 5.9861 6.0758 6.1523 6.1738 6.2553 7.4930 8.1524 5.5086 4.9153 3.9597 4.9703 1.1415 3.6764 4.1362 10.6445 1.4998 9.8903 2.7924 8.5671 19.6964 32.0824 17.5410 12.8338 4.4040 3.4727 6.8760 27.5332 15.7114 22.7414 5.0665 30.0488 38.5044 5.5325 2.2289 76.1240 83.1570 87.2454 131.7475 9.0109 65.3605 320.5954 20.5719 2.8466 70.7214 69.9891 83.7051 58.5257 6.0150 57.0079 138.5866 28.9745 6.5379 24.3032 2.3449 17.5655 15.2257 9.5129 17.7732 3.4703 6.1988 17.3754 14.3946 3.5487 0.1400 4.6447 3.3899 41.7247 100.3898 19.3231 27.6505 35.0977 72.3055 9.6521 43.2861 71.6696 46.7492 39.7380 0.1631 0.6955 -0.14 0.00 0.04 -0.07 0.03 0.04 -0.06 0.04 0.11 -0.04 0.04 0.01 -0.07 0.02 0.02 -0.11 0.03 0.14 -0.05 0.04 0.10 0.01 0.06 0.15 0.08 0.08 0.11 -0.00 0.06 0.16 -0.11 -0.01 0.02 -0.09 -0.04 -0.02 -0.14 -0.02 0.01 -0.12 -0.06 -0.03 -0.12 -0.03 -0.00 0.04 0.08 0.26 0.06 0.08 0.24 -0.03 0.07 0.31 0.11 -0.01 -0.10 0.12 0.09 0.31 0.19 0.10 0.27 0.13 0.10 0.38 -0.17 -0.05 -0.01 -0.07 -0.05 -0.04 -0.16 -0.01 0.04 -0.06 -0.02 -0.01 0.07 -0.20 0.04 -0.01 0.02 -0.00 0.06 -0.05 0.09 -0.03 0.19 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