Gaussian 16 GINC-G9NODEN3 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) 360.97686919999995 0 1 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;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;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;-3.7675,.9221,-3.7118;-4.0193,-.9584,-.893;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191756.1.iqtc04.q/Gau-30766.inp" -scrdir="/scratch/3191756.1.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 12 1 1 133 14 1 1 19 19 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 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 0 2 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 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 1.35 1.35 1.35 1.35 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 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 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 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 109.7679 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 108.719 112.397 109.7816 109.561 108.6055 108.5763 107.8023 109.5261 110.8535 112.3712 107.2931 108.3847 108.2501 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 17 17 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 15 15 16 16 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 14 14 14 14 14 14 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 20 171.0212 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 -178.73 -57.7365 60.4667 -60.0943 60.8992 179.1024 59.9859 -179.0206 -60.8174 -60.0886 58.1146 179.3916 177.5446 -64.2523 57.0248 58.8176 177.0208 -61.7022 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 43 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00035 0.00109 0.00171 0.00235 0.00292 0.00377 0.00484 0.02123 0.02584 0.02780 0.03445 0.03617 0.04104 0.04295 0.04459 0.04734 0.04812 0.04895 0.05467 0.05683 0.06975 0.07291 0.07753 0.08179 0.08275 0.08410 0.08840 0.09351 0.10724 0.11082 0.11814 0.12211 0.12336 0.12952 0.15829 0.15979 0.16671 0.17946 0.20011 0.21491 0.21822 0.22348 0.23533 0.23747 0.24470 0.24693 0.25958 0.26891 0.27852 0.28415 0.29717 0.29800 0.32555 0.33869 0.34235 0.34348 0.34382 0.34442 0.34457 0.34477 0.34896 0.35761 0.37928 0.39486 0.43292 0.47692 0.48079 0.49797 0.54403 0.55850 0.58764 -3.14558675e-07 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 2.51729 5.22377 2.89115 2.06778 2.06324 2.95651 2.06531 2.06589 2.89286 2.07409 2.06853 2.88268 2.98845 2.98275 2.56370 2.55432 2.58056 2.58169 2.55118 2.56423 2.08051 2.06764 2.77719 1.91882 1.91715 1.92459 1.88811 2.00416 1.86966 1.93464 1.83526 1.89220 1.92669 1.95775 1.86497 1.91661 1.90334 1.91261 1.92086 1.97324 1.85809 1.89907 1.89628 2.01151 1.90520 1.91196 1.85201 1.90736 1.87009 2.01753 1.93269 1.95574 1.85750 1.84985 1.83884 1.95713 1.93531 2.01352 1.83969 1.85011 1.85662 1.90273 1.90708 1.93775 1.86239 1.97200 1.87947 1.92143 1.92935 1.86058 3.88328 2.66693 2.96327 0.92595 -1.20056 -1.28049 2.96537 0.83886 0.76279 -1.27454 2.88214 -0.95907 -3.06967 1.20242 3.12883 1.01823 -0.99286 1.11407 -0.99653 -3.00763 0.98187 -1.05577 3.10346 3.08716 1.04952 -1.07444 -1.15792 3.08763 0.96367 -0.98250 1.04680 3.11726 1.14670 -3.10718 -1.03673 -3.12022 -1.09093 0.97953 2.99228 -1.17720 0.87039 -1.11308 1.00063 3.04822 0.92323 3.03693 -1.19867 -1.08815 0.96310 3.07476 2.97598 -1.25596 0.85570 0.97652 3.02777 -1.14376 1.11261 -3.11955 -1.03134 1.01969 -3.08354 -1.03252 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00028 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00008 0.00020 -0.00009 -0.00003 -0.00009 0.00005 0.00001 -0.00011 0.00000 -0.00000 0.00002 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00011 -0.00016 -0.00008 0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00008 0.00010 -0.00004 0.00006 -0.00001 -0.00003 -0.00010 0.00002 0.00011 -0.00002 -0.00004 0.00005 -0.00010 -0.00004 0.00011 -0.00007 0.00006 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00006 0.00001 -0.00003 0.00001 0.00006 -0.00001 -0.00034 -0.00021 -0.00016 -0.00026 -0.00017 -0.00012 -0.00021 -0.00039 -0.00034 -0.00043 0.00021 0.00009 0.00009 0.00008 -0.00005 -0.00004 0.00007 -0.00005 -0.00005 0.00031 0.00029 0.00036 0.00023 0.00021 0.00027 0.00021 0.00019 0.00026 -0.00004 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00005 0.00014 0.00005 0.00019 0.00014 0.00005 0.00019 0.00015 0.00006 0.00020 0.00031 0.00014 0.00023 0.00045 0.00027 0.00036 0.00040 0.00022 0.00031 -0.00018 -0.00012 -0.00018 -0.00012 -0.00018 -0.00011 -0.00002 0.00023 0.00004 0.00000 -0.00002 0.00006 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00008 -0.00021 -0.00005 -0.00001 0.00022 -0.00010 -0.00005 0.00013 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00013 -0.00001 -0.00007 0.00018 0.00001 -0.00007 0.00009 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00006 0.00000 -0.00001 0.00004 -0.00002 -0.00016 0.00009 0.00009 -0.00008 0.00009 0.00014 0.00000 -0.00013 0.00006 -0.00000 -0.00009 0.00024 0.00006 -0.00019 0.00005 -0.00014 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00051 0.00009 0.00010 0.00013 0.00010 0.00011 0.00014 0.00028 0.00029 0.00032 -0.00004 0.00012 0.00001 0.00011 0.00027 0.00016 0.00006 0.00022 0.00011 -0.00036 -0.00038 -0.00041 -0.00030 -0.00032 -0.00035 -0.00031 -0.00033 -0.00036 -0.00013 -0.00015 -0.00015 -0.00017 -0.00019 -0.00019 -0.00015 -0.00017 -0.00017 0.00011 0.00029 0.00010 0.00004 0.00022 0.00003 0.00003 0.00021 0.00003 -0.00035 -0.00009 -0.00021 -0.00033 -0.00007 -0.00019 -0.00044 -0.00018 -0.00030 0.00026 0.00025 0.00027 0.00026 0.00029 0.00028 -0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00013 -0.00004 0.00014 -0.00005 -0.00004 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00013 0.00002 0.00004 0.00002 -0.00007 -0.00003 0.00013 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00007 0.00002 0.00002 0.00001 -0.00010 -0.00006 0.00005 0.00014 -0.00009 0.00007 0.00005 0.00002 -0.00002 0.00003 -0.00004 -0.00004 0.00014 0.00002 -0.00008 -0.00001 -0.00008 0.00001 -0.00001 0.00001 0.00004 -0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00085 -0.00012 -0.00006 -0.00013 -0.00007 -0.00001 -0.00007 -0.00011 -0.00005 -0.00012 0.00018 0.00021 0.00010 0.00019 0.00022 0.00011 0.00014 0.00017 0.00006 -0.00005 -0.00009 -0.00005 -0.00007 -0.00011 -0.00008 -0.00010 -0.00014 -0.00010 -0.00017 -0.00017 -0.00015 -0.00018 -0.00018 -0.00016 -0.00014 -0.00014 -0.00012 0.00025 0.00034 0.00029 0.00018 0.00027 0.00022 0.00018 0.00027 0.00022 -0.00004 0.00005 0.00002 0.00011 0.00020 0.00017 -0.00005 0.00004 0.00001 0.00008 0.00013 0.00009 0.00014 0.00011 0.00016 2.51725 5.22373 2.89117 2.06779 2.06323 2.95654 2.06531 2.06588 2.89284 2.07408 2.06852 2.88270 2.98844 2.98274 2.56356 2.55429 2.58070 2.58164 2.55114 2.56424 2.08051 2.06764 2.77720 1.91881 1.91714 1.92463 1.88812 2.00403 1.86968 1.93468 1.83527 1.89213 1.92666 1.95788 1.86497 1.91657 1.90333 1.91263 1.92086 1.97316 1.85811 1.89909 1.89629 2.01141 1.90514 1.91201 1.85215 1.90727 1.87016 2.01758 1.93270 1.95572 1.85754 1.84981 1.83881 1.95727 1.93533 2.01344 1.83968 1.85003 1.85662 1.90272 1.90709 1.93779 1.86239 1.97197 1.87946 1.92143 1.92935 1.86062 3.88324 2.66608 2.96315 0.92589 -1.20069 -1.28056 2.96536 0.83879 0.76268 -1.27459 2.88202 -0.95889 -3.06945 1.20252 3.12902 1.01846 -0.99275 1.11420 -0.99636 -3.00757 0.98182 -1.05585 3.10341 3.08709 1.04941 -1.07452 -1.15802 3.08749 0.96356 -0.98267 1.04663 3.11711 1.14653 -3.10736 -1.03689 -3.12036 -1.09107 0.97941 2.99253 -1.17686 0.87068 -1.11290 1.00090 3.04844 0.92341 3.03720 -1.19844 -1.08820 0.96315 3.07477 2.97609 -1.25575 0.85587 0.97647 3.02781 -1.14375 1.11269 -3.11942 -1.03125 1.01983 -3.08343 -1.03235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001654 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.176078e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 1.3321 2.7643 1.5299 1.0942 1.0918 1.5645 1.0929 1.0932 1.5308 1.0976 1.0946 1.5254 1.5814 1.5784 1.3566 1.3517 1.3656 1.3662 1.35 1.3569 1.101 1.0941 1.4696 1.0154 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 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 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 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 110.2709 108.1807 114.8297 107.1236 110.8467 105.1524 108.4151 110.3911 112.171 106.8546 109.8135 109.0531 109.5844 110.057 113.0581 106.4606 108.8087 108.6488 115.2509 109.1602 109.5471 106.1123 109.2837 107.1484 115.5961 110.7348 112.0558 106.427 105.9886 105.358 112.1351 110.885 115.3662 105.4066 106.0034 106.3763 109.0185 109.2675 111.0247 106.7069 112.9875 107.6854 110.0896 110.5434 106.6035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 -1 222.4954 -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 15 15 16 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 14 14 14 14 14 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 169.783 53.053 -68.7871 -73.3668 169.9033 48.0631 43.7044 -73.0255 165.1343 -54.9505 -175.8789 68.8937 179.2689 58.3406 -56.8869 63.8313 -57.0971 -172.3245 56.2571 -60.4909 177.8152 176.8812 60.1332 -61.5607 -66.3441 176.9079 55.214 -56.2929 59.9773 178.6056 65.7012 -178.0286 -59.4002 -178.7757 -62.5055 56.1228 171.445 -67.4487 49.8694 -63.7746 57.3318 174.6499 52.8969 174.0033 -68.6786 -62.3466 55.1816 176.1706 170.5109 -71.961 49.0281 55.9503 173.4784 -65.5325 63.748 -178.7368 -59.0912 58.424 -176.674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 1 21 22 23 24 25 26 4 5 6 7 9 10 15 16 19 20 TZVP 17 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 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 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 18 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 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 0 360.97686919999995 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;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;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;-3.7675,.9221,-3.7118;-4.0193,-.9584,-.893;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) 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 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 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 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 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 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 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 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 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 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 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 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 6.554602 7.003712 6.657789 4.951205 7.582207 7.990963 8.341297 4.065428 2.192701 4.738701 0.000000 3.621180 2.907176 3.543896 2.622452 3.889310 4.083256 3.100759 4.796940 4.756349 5.445457 2.404724 2.907180 1.350000 5.779778 5.526597 6.122727 6.041524 7.059824 7.133032 7.795532 2.189661 2.629471 2.187804 4.152693 0.000000 2.751811 3.699017 4.938785 3.971812 3.918366 4.992261 5.203516 6.219757 6.476714 6.307836 2.361515 1.350000 2.847862 7.453165 7.637441 7.485801 4.840959 8.706822 9.072619 9.409286 2.491393 2.192299 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22.13124 22.17465 22.20243 31.74718 43.90999 56.96157 57.00056 57.03808 57.06993 57.10796 57.15282 9.5259 4.1509 8.1313 13.1943 -132.1057 -112.2148 -107.3009 3.7516 -12.5722 -6.4521 -14.8985 4.9924 9.9062 3.7516 -12.5722 -6.4521 507.7943 16.4448 764.6113 150.0764 25.2471 319.3172 169.3695 57.7658 293.1305 -29.8582 -4162.8723 -876.1962 -6341.8482 -133.9093 -863.3012 -170.2075 -74.5963 -796.3864 -418.7650 -846.5406 -1926.8435 -1395.7585 -126.5137 -219.2063 138.9883 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 0 360.97686919999995 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2589,-.0853,-1.1862;-1.3299,-.7073,-3.5544;-.1918,.2117,-4.0028;-2.0489,-.8447,-4.3677;-.9071,-1.6886,-3.3299;.4048,.4754,-3.1259;-.5926,1.1454,-4.406;.7003,-.4464,-5.0585;.0881,-.76,-5.9138;1.1545,-1.3557,-4.6522;-2.0537,-.2635,-2.2403;-3.1037,-1.3997,-1.9125;-2.8699,1.059,-2.5159;1.8108,.4719,-5.5589;1.3617,1.3984,-5.9489;2.447,.761,-4.717;-1.7942,.4372,1.475;2.6584,-.2141,-6.5441;2.114,-.4508,-7.3679;3.4064,.396,-6.8564;-3.6886,1.3856,-1.4721;-4.0928,-1.5651,-2.8262;-2.0408,2.114,-2.6651;-2.4902,-2.5981,-1.7922;-3.6608,1.035,-3.6182;-3.728,-1.1913,-.7159;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) 0.000000 2.449541 0.000000 3.026537 1.529932 0.000000 3.364879 1.094220 2.167490 0.000000 2.699951 1.091820 2.138959 1.758666 0.000000 2.616240 2.142794 1.092913 3.050516 2.538790 0.000000 3.510821 2.168260 1.093223 2.466380 3.047673 1.755689 0.000000 4.354697 2.540042 1.530835 2.862534 2.667265 2.161509 2.152029 0.000000 4.961811 2.753186 2.162052 2.639052 2.920411 3.065785 2.523361 1.097559 0.000000 4.410397 2.792437 2.165873 3.256401 2.471671 2.498966 3.060823 1.094617 1.756039 0.000000 1.332092 1.564517 2.607424 2.205329 2.129031 2.715585 2.968207 3.944605 4.281140 4.159631 0.000000 2.378689 2.514330 3.930001 2.729198 2.630188 4.159081 4.359020 5.027561 5.158221 5.063621 1.581417 0.000000 2.381763 2.563223 3.178203 2.779797 3.473434 3.381756 2.960767 4.634369 4.858426 5.156608 1.578403 2.542475 0.000000 5.371600 3.907973 2.549448 4.248536 4.125845 2.810063 2.749364 1.525448 2.147377 2.143141 5.146659 6.399339 5.613682 0.000000 5.634979 4.172806 2.758513 4.377721 4.640660 3.120479 2.502804 2.152599 2.506361 3.051141 5.308584 6.637949 5.459647 1.100959 0.000000 5.188172 4.215763 2.788456 4.786884 4.378851 2.604627 3.079594 2.150736 3.051285 2.481004 5.238351 6.583679 5.762260 1.094147 1.761210 0.000000 2.764302 5.178806 5.711735 5.987019 5.328504 5.099471 6.044100 7.049046 7.718145 7.032173 3.789651 4.069847 4.179776 7.903936 8.123929 7.512222 0.000000 6.638494 5.008803 3.842349 5.224350 5.021717 4.151970 4.121764 2.468889 2.702189 2.672913 6.381951 7.487312 6.957721 1.469628 2.153062 2.081814 9.195431 0.000000 7.051513 5.144792 4.132790 5.146528 5.192697 4.666302 4.318166 2.707793 2.512844 3.019049 6.610383 7.608329 7.117662 2.053285 2.449248 2.933735 9.708716 1.015396 0.000000 7.358584 5.878182 4.596163 6.123249 5.948741 4.788873 4.749568 3.356403 3.638138 3.605303 7.180280 8.369519 7.659779 2.058018 2.451345 2.372945 9.821431 1.014510 1.627566 0.000000 2.854556 3.778878 4.473234 4.005909 4.543040 4.507659 4.272080 5.956568 6.212545 6.409636 2.445975 2.879972 1.366174 6.912291 6.748924 6.968882 3.629450 8.280641 8.473682 8.961559 0.000000 3.593012 2.983242 4.445071 2.659393 3.227678 4.947886 4.700412 5.404441 5.259389 5.559869 2.489003 1.356649 2.911626 6.816829 6.948754 7.194105 5.271833 7.824759 7.771298 8.736508 3.271652 0.000000 2.763247 3.042321 2.970979 3.413555 4.023259 2.979600 2.462915 4.449400 4.831715 5.118301 2.415208 3.747296 1.350028 5.089675 4.782534 5.116774 4.473570 6.522962 6.779122 7.084534 2.160783 4.215659 0.000000 2.863074 2.833169 4.250156 3.146765 2.387074 4.427873 4.944370 5.047497 5.197447 4.796524 2.416927 1.351690 3.747351 6.489313 6.934507 6.649371 4.513520 7.400819 7.543061 8.329502 4.172410 2.169037 4.813285 0.000000 3.597048 2.910794 3.585996 2.587066 3.883802 4.133320 3.169608 4.825727 4.748208 5.474612 2.483486 3.024545 1.356930 5.832757 5.548835 6.211898 5.457297 7.074817 7.043832 7.799953 2.174823 2.752155 2.167214 4.231354 0.000000 2.745960 3.747252 5.027494 4.034134 3.877844 5.066084 5.376545 6.246730 6.462637 6.273706 2.446944 1.365576 3.006658 7.543075 7.745673 7.612521 3.345353 8.701050 8.883997 9.545901 2.685871 2.173909 4.191736 2.160925 3.658458 0.000000 0.4335397 0.1700327 0.1507313 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= 382 382 382 382 382 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= 383 383 383 383 383 MxSgAt= 26 MxSgA2= 26. 1 3.74775932e+00 1.63310888e+00 3.19910129e+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 6 1 1 55 7 1 1 9 9 9 9 9 9 -0.021208244 0.006898248 -0.020095438 -0.006178859 -0.001330634 -0.008036322 0.000677632 0.000837754 -0.002278098 0.001967481 -0.000517524 -0.001107716 -0.001972083 0.002446274 0.001110902 -0.000141880 0.000196523 0.000080714 0.002103663 -0.002344977 -0.000536389 0.006165035 0.006856359 0.000221766 -0.000500686 -0.000390218 -0.001125086 0.001560787 -0.000699862 -0.000802477 0.044139999 -0.008237788 0.021093969 0.013433886 0.014393619 0.004517941 0.008002989 -0.012890474 0.014006627 -0.001295587 -0.002732702 -0.004943195 -0.006615352 0.003739839 0.005403645 -0.000891246 -0.001403606 0.001211481 -0.001873286 -0.000875797 -0.001128718 -0.005133322 -0.012278147 0.014825998 -0.000250857 0.000682005 -0.011753424 0.009691288 0.005207629 -0.004048671 -0.004861978 0.013855787 -0.005952114 -0.008055092 -0.010271723 0.002828133 -0.007799634 0.006700573 0.000310152 -0.009133159 -0.003590177 -0.001432833 -0.002872406 0.010095496 -0.002692265 -0.008959088 -0.014346477 0.000321419 0.044139999 0.008962396 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -1022.42938477274 -1022.42941132200 -0.000026549261 -1022.42941151551 -0.000000193513 -1022.42941159573 -0.000000080221 -1022.42941160823 -0.000000012493 -1022.42941160921 -0.000000000983 -1022.42941160933 -0.000000000118 -1022.42941160933 -0.000000000006 -1022.42941161 8 1.003849870778e+03 -5.030749249008e+03 1.695401401585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073433931 LenY= 1073282169 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) PT62796.300S Thu Jun 20 13:07:46 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 C H H Cs N H H F F F F F F -0.659269 -0.309250 -0.213320 0.127777 0.134463 0.087055 0.115118 -0.117561 0.098975 0.103746 0.021045 0.433013 0.406365 -0.295069 0.116988 0.109110 0.859734 -0.433136 0.209321 0.211828 -0.166574 -0.166041 -0.174891 -0.171397 -0.163759 -0.164272 -0.00000 -24.69915 -19.01851 -14.28314 -10.40139 -10.40019 -10.23540 -10.17778 -10.15031 -10.14802 -10.14523 -1.30287 -1.29783 -1.21492 -1.21403 -1.21107 -1.20988 -1.03915 -0.94334 -0.87036 -0.77936 -0.74404 -0.69599 -0.69560 -0.63860 -0.60263 -0.58631 -0.57984 -0.57895 -0.57675 -0.56665 -0.55137 -0.51722 -0.51678 -0.51651 -0.47944 -0.47205 -0.46942 -0.46297 -0.45858 -0.45616 -0.45383 -0.43481 -0.43133 -0.42793 -0.41525 -0.41225 -0.40706 -0.40374 -0.39920 -0.39218 -0.38513 -0.36220 -0.35239 -0.33593 -0.32393 -0.31730 -0.30887 -0.23286 -0.21144 -0.20368 -0.02914 -0.00123 -0.00020 0.00053 0.01767 0.01813 0.02013 0.03092 0.04342 0.04371 0.05025 0.05325 0.05404 0.06580 0.07996 0.08870 0.09935 0.10926 0.11225 0.12868 0.13171 0.14119 0.14188 0.14960 0.15768 0.16314 0.16631 0.16686 0.17188 0.17593 0.17938 0.18371 0.18831 0.19868 0.19976 0.20335 0.23123 0.24034 0.24195 0.24748 0.25473 0.25679 0.26836 0.27152 0.28380 0.28447 0.29243 0.29986 0.30629 0.31268 0.31525 0.32261 0.33583 0.33796 0.34835 0.36233 0.37159 0.39054 0.40359 0.41297 0.41650 0.42496 0.43071 0.44282 0.45019 0.45782 0.46206 0.46687 0.47241 0.47893 0.48794 0.50034 0.50588 0.51061 0.51563 0.52094 0.52528 0.53994 0.54517 0.55466 0.56929 0.57384 0.58140 0.59477 0.60277 0.60761 0.61910 0.62917 0.65245 0.65509 0.66699 0.68831 0.70380 0.70975 0.71905 0.73289 0.75006 0.76424 0.78928 0.79016 0.80960 0.82962 0.83651 0.85624 0.88407 0.90423 0.91309 0.94639 0.96144 1.02377 1.05398 1.10047 1.12320 1.13990 1.14911 1.17377 1.19930 1.21363 1.25175 1.26457 1.27105 1.28690 1.31279 1.32363 1.32704 1.33891 1.34766 1.37659 1.39308 1.40642 1.41545 1.42228 1.43148 1.45251 1.46107 1.46582 1.47491 1.48285 1.50146 1.50864 1.51198 1.52600 1.53770 1.56891 1.60257 1.62461 1.64985 1.65775 1.67010 1.68951 1.69381 1.69734 1.71420 1.73232 1.75054 1.76266 1.77646 1.79112 1.81072 1.83907 1.84638 1.87380 1.88502 1.89252 1.90248 1.91157 1.93938 1.94268 1.94867 1.97042 1.99395 2.00185 2.00748 2.03704 2.08962 2.10538 2.13809 2.14464 2.16073 2.17365 2.17753 2.20747 2.21106 2.22045 2.22716 2.25218 2.29593 2.31857 2.32913 2.35663 2.41275 2.45630 2.45820 2.47995 2.53937 2.54856 2.58708 2.59695 2.60490 2.62275 2.65281 2.65894 2.66329 2.69439 2.70221 2.72166 2.73324 2.75866 2.77655 2.78356 2.80552 2.81673 2.84445 2.85665 2.88848 2.92369 2.92561 2.94748 2.95267 2.96814 2.99650 3.02015 3.02929 3.03937 3.04338 3.05130 3.05301 3.06570 3.08081 3.08729 3.09698 3.11652 3.12245 3.15585 3.16262 3.17878 3.18623 3.19380 3.19572 3.20100 3.21440 3.22620 3.24087 3.24247 3.26126 3.28196 3.29133 3.30783 3.31396 3.31466 3.32235 3.33032 3.33852 3.35614 3.36758 3.38187 3.38737 3.39801 3.41045 3.42074 3.42983 3.43205 3.43934 3.46489 3.47055 3.47700 3.50340 3.53527 3.54980 3.57771 3.64099 3.65239 3.67113 3.67682 3.68330 3.69818 3.83353 3.96464 4.00691 4.01691 4.05477 4.09999 4.13234 4.14222 4.26215 4.33800 4.35886 4.61171 4.63006 4.65619 4.70274 19.60564 21.89193 21.90393 21.96132 22.06991 22.12655 22.17999 22.19480 31.73619 43.91780 56.95732 57.00883 57.01652 57.04978 57.10907 57.13719 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 C H H Cs N H H F F F F F F -0.631677 -0.311124 -0.196414 0.135249 0.137038 0.118738 0.107457 -0.195569 0.094130 0.111894 0.031090 0.422584 0.406863 -0.196331 0.100602 0.111447 0.865728 -0.442522 0.202449 0.205957 -0.194931 -0.169563 -0.171686 -0.172837 -0.171729 -0.196841 -0.00000 4.40978920e-01 1.19952481e+00 4.11431515e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1209 3.0489 10.4575 10.9504 -122.9049 -113.6680 -96.6434 0.3818 -22.7997 -3.2915 -11.8328 -2.5959 14.4287 0.3818 -22.7997 -3.2915 559.1423 20.6687 690.5982 178.3843 31.7789 336.7201 182.5151 45.7593 279.9558 -34.3020 -4257.4190 -908.3845 -6237.4920 -59.9775 -570.0540 -92.4485 -85.1387 -580.8586 -309.7276 -868.1819 -1983.5549 -1430.4805 -118.2645 -137.1587 154.0294 0 -1022.4294116 3.641E-9 8.9E-6 -8.7974132,-1.9299719,10.7273851,0.2838662,-16.951004,-2.4471372 C01 [X(C7H10Cs1F6N1O1)] 0.4409789 1.1995248 4.1143151 -0.000002123 -0.000001339 -0.000004385 -0.000002252 0.000016559 -0.000009599 -0.000003210 -0.000007676 0.000001258 0.000001562 0.000005426 -0.000003647 -0.000003603 -0.000000160 0.000006969 0.000000748 -0.000002583 0.000001901 0.000000263 0.000003780 0.000000873 -0.000004390 -0.000004368 0.000002553 -0.000001985 0.000002525 -0.000000516 -0.000002869 0.000002260 -0.000001923 0.000006861 -0.000019706 0.000016813 -0.000006039 -0.000023064 -0.000011098 0.000003060 -0.000003019 -0.000037414 0.000007074 -0.000002856 0.000002672 0.000005659 -0.000000282 -0.000001525 0.000001594 -0.000002589 0.000001036 0.000000866 -0.000007849 -0.000008097 0.000001848 0.000009425 -0.000009921 0.000002848 0.000004627 0.000006980 -0.000005482 -0.000004629 0.000004368 0.000001278 0.000004757 0.000012217 0.000016241 0.000004814 0.000018227 0.000001333 0.000004415 0.000007495 -0.000020801 0.000018793 -0.000003284 0.000006653 0.000011372 0.000011956 -0.000005133 -0.000008634 -0.000003906 360.97686919999995 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2589,-.0853,-1.1862;-1.3299,-.7073,-3.5544;-.1918,.2117,-4.0028;-2.0489,-.8447,-4.3677;-.9071,-1.6886,-3.3299;.4048,.4754,-3.1259;-.5926,1.1454,-4.406;.7003,-.4464,-5.0585;.0881,-.76,-5.9138;1.1545,-1.3557,-4.6522;-2.0537,-.2635,-2.2403;-3.1037,-1.3997,-1.9125;-2.8699,1.059,-2.5159;1.8108,.4719,-5.5589;1.3617,1.3984,-5.9489;2.447,.761,-4.717;-1.7942,.4372,1.475;2.6584,-.2141,-6.5441;2.114,-.4508,-7.3679;3.4064,.396,-6.8564;-3.6886,1.3856,-1.4721;-4.0928,-1.5651,-2.8262;-2.0408,2.114,-2.6651;-2.4902,-2.5981,-1.7922;-3.6608,1.035,-3.6182;-3.728,-1.1913,-.7159;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) Gaussian 16 GINC-G9NODEN3 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 0 360.97686919999995 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2589,-.0853,-1.1862;-1.3299,-.7073,-3.5544;-.1918,.2117,-4.0028;-2.0489,-.8447,-4.3677;-.9071,-1.6886,-3.3299;.4048,.4754,-3.1259;-.5926,1.1454,-4.406;.7003,-.4464,-5.0585;.0881,-.76,-5.9138;1.1545,-1.3557,-4.6522;-2.0537,-.2635,-2.2403;-3.1037,-1.3997,-1.9125;-2.8699,1.059,-2.5159;1.8108,.4719,-5.5589;1.3617,1.3984,-5.9489;2.447,.761,-4.717;-1.7942,.4372,1.475;2.6584,-.2141,-6.5441;2.114,-.4508,-7.3679;3.4064,.396,-6.8564;-3.6886,1.3856,-1.4721;-4.0928,-1.5651,-2.8262;-2.0408,2.114,-2.6651;-2.4902,-2.5981,-1.7922;-3.6608,1.035,-3.6182;-3.728,-1.1913,-.7159;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) 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 12 1 1 133 14 1 1 19 19 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 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 0 2 1 1 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 3.6000000 1.0000000 1.0000000 0.0000000 4.5500000 1.0000000 1.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191756.1.iqtc04.q/Gau-30767.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 14 14 14 18 18 11 17 3 4 5 11 6 7 8 9 10 14 12 13 22 24 26 21 23 25 15 16 18 19 20 1.3321 2.7643 1.5299 1.0942 1.0918 1.5645 1.0929 1.0932 1.5308 1.0976 1.0946 1.5254 1.5814 1.5784 1.3566 1.3517 1.3656 1.3662 1.35 1.3569 1.101 1.0941 1.4696 1.0154 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 22 22 24 11 11 11 21 21 23 8 8 8 15 15 16 14 14 19 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 14 14 14 14 14 14 18 18 18 4 5 11 5 11 11 6 7 8 7 8 8 9 10 14 10 14 14 2 12 13 12 13 13 22 24 26 24 26 26 21 23 25 23 25 25 15 16 18 16 18 18 19 20 20 110.2709 108.1807 114.8297 107.1236 110.8467 105.1524 108.4151 110.3911 112.171 106.8546 109.8135 109.0531 109.5844 110.057 113.0581 106.4606 108.8087 108.6488 115.2509 109.1602 109.5471 106.1123 109.2837 107.1484 115.5961 110.7348 112.0558 106.427 105.9886 105.358 112.1351 110.885 115.3662 105.4066 106.0034 106.3763 109.0185 109.2675 111.0247 106.7069 112.9875 107.6854 110.0896 110.5434 106.6035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 6 6 -1 -2 222.4954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 152.8036 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 15 15 16 16 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 14 14 14 14 14 14 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 14 9 10 14 9 10 14 15 16 18 15 16 18 15 16 18 22 24 26 22 24 26 22 24 26 21 23 25 21 23 25 21 23 25 19 20 19 20 19 20 169.783 53.053 -68.7871 -73.3668 169.9033 48.0631 43.7044 -73.0255 165.1343 -54.9505 -175.8789 68.8937 179.2689 58.3406 -56.8869 63.8313 -57.0971 -172.3245 56.2571 -60.4909 177.8152 176.8812 60.1332 -61.5607 -66.3441 176.9079 55.214 -56.2929 59.9773 178.6056 65.7012 -178.0286 -59.4002 -178.7757 -62.5055 56.1228 171.445 -67.4487 49.8694 -63.7746 57.3318 174.6499 52.8969 174.0033 -68.6786 -62.3466 55.1816 176.1706 170.5109 -71.961 49.0281 55.9503 173.4784 -65.5325 63.748 -178.7368 -59.0912 58.424 -176.674 -59.1588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00169 0.00218 0.00241 0.00303 0.00334 0.00562 0.00740 0.02653 0.03041 0.03298 0.03524 0.03814 0.03842 0.03910 0.04048 0.04570 0.04982 0.05220 0.05798 0.06943 0.06981 0.07141 0.07443 0.08267 0.08712 0.09150 0.09618 0.10095 0.10493 0.11251 0.11569 0.12925 0.13710 0.14652 0.15628 0.16114 0.16839 0.17396 0.18779 0.20180 0.20927 0.22664 0.23319 0.23757 0.24371 0.25826 0.27155 0.27620 0.28079 0.29028 0.29480 0.30022 0.30297 0.30598 0.30978 0.31940 0.32077 0.32667 0.32855 0.32966 0.33207 0.33384 0.34066 0.34931 0.35464 0.36821 0.44168 0.44491 0.48573 0.51038 0.51924 Angle between quadratic step and forces= 71.90 degrees. 1 2 0.00030642 0.00000018 0.00000010 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 2.51729 5.22377 2.89115 2.06778 2.06324 2.95651 2.06531 2.06589 2.89286 2.07409 2.06853 2.88268 2.98845 2.98275 2.56370 2.55432 2.58056 2.58169 2.55118 2.56423 2.08051 2.06764 2.77719 1.91882 1.91715 1.92459 1.88811 2.00416 1.86966 1.93464 1.83526 1.89220 1.92669 1.95775 1.86497 1.91661 1.90334 1.91261 1.92086 1.97324 1.85809 1.89907 1.89628 2.01151 1.90520 1.91196 1.85201 1.90736 1.87009 2.01753 1.93269 1.95574 1.85750 1.84985 1.83884 1.95713 1.93531 2.01352 1.83969 1.85011 1.85662 1.90273 1.90708 1.93775 1.86239 1.97200 1.87947 1.92143 1.92935 1.86058 3.88328 2.66693 2.96327 0.92595 -1.20056 -1.28049 2.96537 0.83886 0.76279 -1.27454 2.88214 -0.95907 -3.06967 1.20242 3.12883 1.01823 -0.99286 1.11407 -0.99653 -3.00763 0.98187 -1.05577 3.10346 3.08716 1.04952 -1.07444 -1.15792 3.08763 0.96367 -0.98250 1.04680 3.11726 1.14670 -3.10718 -1.03673 -3.12022 -1.09093 0.97953 2.99228 -1.17720 0.87039 -1.11308 1.00063 3.04822 0.92323 3.03693 -1.19867 -1.08815 0.96310 3.07476 2.97598 -1.25596 0.85570 0.97652 3.02777 -1.14376 1.11261 -3.11955 -1.03134 1.01969 -3.08354 -1.03252 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 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 -0.00004 -0.00010 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00008 -0.00007 -0.00008 0.00003 0.00011 0.00001 -0.00008 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00004 0.00006 -0.00010 -0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00008 0.00001 0.00011 -0.00007 -0.00000 0.00001 0.00001 -0.00000 0.00004 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00123 -0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00011 -0.00010 -0.00009 0.00004 -0.00003 -0.00006 0.00001 -0.00006 -0.00008 -0.00001 -0.00008 -0.00011 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 0.00003 0.00002 0.00003 0.00010 0.00011 0.00014 0.00009 0.00010 0.00013 0.00012 0.00013 0.00016 -0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00003 -0.00010 0.00001 0.00012 -0.00001 0.00010 0.00008 -0.00004 0.00006 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00004 -0.00010 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00008 -0.00007 -0.00008 0.00003 0.00011 0.00001 -0.00008 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00004 0.00006 -0.00010 -0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00008 0.00001 0.00011 -0.00007 -0.00000 0.00001 0.00001 -0.00000 0.00004 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00123 -0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00011 -0.00010 -0.00009 0.00004 -0.00003 -0.00006 0.00001 -0.00006 -0.00008 -0.00001 -0.00008 -0.00011 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 0.00003 0.00002 0.00003 0.00010 0.00011 0.00014 0.00009 0.00010 0.00013 0.00012 0.00013 0.00016 -0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00003 -0.00010 0.00001 0.00012 -0.00001 0.00010 0.00008 -0.00004 0.00006 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 2.51725 5.22368 2.89113 2.06777 2.06325 2.95650 2.06531 2.06590 2.89286 2.07409 2.06851 2.88271 2.98848 2.98283 2.56362 2.55424 2.58060 2.58180 2.55119 2.56415 2.08051 2.06764 2.77718 1.91880 1.91713 1.92459 1.88813 2.00413 1.86970 1.93470 1.83516 1.89219 1.92668 1.95780 1.86496 1.91660 1.90332 1.91261 1.92086 1.97321 1.85810 1.89908 1.89628 2.01149 1.90524 1.91194 1.85206 1.90729 1.87012 2.01751 1.93271 1.95576 1.85752 1.84983 1.83883 1.95705 1.93532 2.01363 1.83962 1.85011 1.85663 1.90274 1.90708 1.93779 1.86239 1.97195 1.87947 1.92141 1.92933 1.86059 3.88327 2.66570 2.96322 0.92591 -1.20060 -1.28048 2.96540 0.83889 0.76268 -1.27463 2.88204 -0.95903 -3.06970 1.20237 3.12885 1.01818 -0.99295 1.11406 -0.99661 -3.00774 0.98191 -1.05574 3.10350 3.08721 1.04956 -1.07439 -1.15789 3.08764 0.96370 -0.98240 1.04691 3.11740 1.14680 -3.10708 -1.03660 -3.12011 -1.09080 0.97969 2.99225 -1.17720 0.87039 -1.11308 1.00065 3.04825 0.92318 3.03691 -1.19868 -1.08812 0.96300 3.07477 2.97610 -1.25596 0.85580 0.97660 3.02773 -1.14370 1.11263 -3.11953 -1.03132 1.01971 -3.08350 -1.03248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002156 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.434926e-08 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.449541 0.000000 3.026537 1.529932 0.000000 3.364879 1.094220 2.167490 0.000000 2.699951 1.091820 2.138959 1.758666 0.000000 2.616240 2.142794 1.092913 3.050516 2.538790 0.000000 3.510821 2.168260 1.093223 2.466380 3.047673 1.755689 0.000000 4.354697 2.540042 1.530835 2.862534 2.667265 2.161509 2.152029 0.000000 4.961811 2.753186 2.162052 2.639052 2.920411 3.065785 2.523361 1.097559 0.000000 4.410397 2.792437 2.165873 3.256401 2.471671 2.498966 3.060823 1.094617 1.756039 0.000000 1.332092 1.564517 2.607424 2.205329 2.129031 2.715585 2.968207 3.944605 4.281140 4.159631 0.000000 2.378689 2.514330 3.930001 2.729198 2.630188 4.159081 4.359020 5.027561 5.158221 5.063621 1.581417 0.000000 2.381763 2.563223 3.178203 2.779797 3.473434 3.381756 2.960767 4.634369 4.858426 5.156608 1.578403 2.542475 0.000000 5.371600 3.907973 2.549448 4.248536 4.125845 2.810063 2.749364 1.525448 2.147377 2.143141 5.146659 6.399339 5.613682 0.000000 5.634979 4.172806 2.758513 4.377721 4.640660 3.120479 2.502804 2.152599 2.506361 3.051141 5.308584 6.637949 5.459647 1.100959 0.000000 5.188172 4.215763 2.788456 4.786884 4.378851 2.604627 3.079594 2.150736 3.051285 2.481004 5.238351 6.583679 5.762260 1.094147 1.761210 0.000000 2.764302 5.178806 5.711735 5.987019 5.328504 5.099471 6.044100 7.049046 7.718145 7.032173 3.789651 4.069847 4.179776 7.903936 8.123929 7.512222 0.000000 6.638494 5.008803 3.842349 5.224350 5.021717 4.151970 4.121764 2.468889 2.702189 2.672913 6.381951 7.487312 6.957721 1.469628 2.153062 2.081814 9.195431 0.000000 7.051513 5.144792 4.132790 5.146528 5.192697 4.666302 4.318166 2.707793 2.512844 3.019049 6.610383 7.608329 7.117662 2.053285 2.449248 2.933735 9.708716 1.015396 0.000000 7.358584 5.878182 4.596163 6.123249 5.948741 4.788873 4.749568 3.356403 3.638138 3.605303 7.180280 8.369519 7.659779 2.058018 2.451345 2.372945 9.821431 1.014510 1.627566 0.000000 2.854556 3.778878 4.473234 4.005909 4.543040 4.507659 4.272080 5.956568 6.212545 6.409636 2.445975 2.879972 1.366174 6.912291 6.748924 6.968882 3.629450 8.280641 8.473682 8.961559 0.000000 3.593012 2.983242 4.445071 2.659393 3.227678 4.947886 4.700412 5.404441 5.259389 5.559869 2.489003 1.356649 2.911626 6.816829 6.948754 7.194105 5.271833 7.824759 7.771298 8.736508 3.271652 0.000000 2.763247 3.042321 2.970979 3.413555 4.023259 2.979600 2.462915 4.449400 4.831715 5.118301 2.415208 3.747296 1.350028 5.089675 4.782534 5.116774 4.473570 6.522962 6.779122 7.084534 2.160783 4.215659 0.000000 2.863074 2.833169 4.250156 3.146765 2.387074 4.427873 4.944370 5.047497 5.197447 4.796524 2.416927 1.351690 3.747351 6.489313 6.934507 6.649371 4.513520 7.400819 7.543061 8.329502 4.172410 2.169037 4.813285 0.000000 3.597048 2.910794 3.585996 2.587066 3.883802 4.133320 3.169608 4.825727 4.748208 5.474612 2.483486 3.024545 1.356930 5.832757 5.548835 6.211898 5.457297 7.074817 7.043832 7.799953 2.174823 2.752155 2.167214 4.231354 0.000000 2.745960 3.747252 5.027494 4.034134 3.877844 5.066084 5.376545 6.246730 6.462637 6.273706 2.446944 1.365576 3.006658 7.543075 7.745673 7.612521 3.345353 8.701050 8.883997 9.545901 2.685871 2.173909 4.191736 2.160925 3.658458 0.000000 0.4335397 0.1700327 0.1507313 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= 383 383 383 383 383 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1022.42941160929 -1022.42941161 1 1.003849869718e+03 -5.030749253339e+03 1.695401406976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073433931 LenY= 1073282169 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. 8484 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= 820000000 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= 2.46D-12 1.23D-08 XBig12= 8.07D+01 1.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.46D-12 1.23D-08 XBig12= 9.60D+00 5.50D-01. 78 vectors produced by pass 2 Test12= 2.46D-12 1.23D-08 XBig12= 9.94D-02 5.34D-02. 78 vectors produced by pass 3 Test12= 2.46D-12 1.23D-08 XBig12= 1.36D-03 4.40D-03. 77 vectors produced by pass 4 Test12= 2.46D-12 1.23D-08 XBig12= 3.30D-06 2.06D-04. 35 vectors produced by pass 5 Test12= 2.46D-12 1.23D-08 XBig12= 3.97D-09 8.91D-06. 3 vectors produced by pass 6 Test12= 2.46D-12 1.23D-08 XBig12= 4.84D-12 2.73D-07. 2 vectors produced by pass 7 Test12= 2.46D-12 1.23D-08 XBig12= 6.82D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 429 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.391 2.112 121.042 -11.882 4.186 150.869 159.041 0.816 151.500 2.027 4.738 171.275 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT12473.600S Thu Jun 20 13:42:29 2024 -24.69915 -19.01851 -14.28314 -10.40139 -10.40019 -10.23540 -10.17778 -10.15031 -10.14802 -10.14523 -1.30287 -1.29783 -1.21492 -1.21403 -1.21107 -1.20988 -1.03915 -0.94334 -0.87036 -0.77936 -0.74404 -0.69599 -0.69560 -0.63860 -0.60263 -0.58631 -0.57984 -0.57895 -0.57675 -0.56665 -0.55137 -0.51722 -0.51678 -0.51651 -0.47944 -0.47205 -0.46942 -0.46297 -0.45858 -0.45616 -0.45383 -0.43481 -0.43133 -0.42793 -0.41525 -0.41225 -0.40706 -0.40374 -0.39920 -0.39218 -0.38513 -0.36220 -0.35239 -0.33593 -0.32393 -0.31730 -0.30887 -0.23286 -0.21144 -0.20368 -0.02914 -0.00123 -0.00020 0.00053 0.01767 0.01813 0.02013 0.03092 0.04342 0.04371 0.05025 0.05325 0.05404 0.06580 0.07996 0.08870 0.09935 0.10926 0.11225 0.12868 0.13171 0.14119 0.14188 0.14960 0.15768 0.16314 0.16631 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1.71420 1.73232 1.75054 1.76266 1.77646 1.79112 1.81072 1.83907 1.84638 1.87380 1.88502 1.89252 1.90248 1.91157 1.93938 1.94268 1.94867 1.97042 1.99395 2.00185 2.00748 2.03704 2.08962 2.10538 2.13809 2.14464 2.16073 2.17365 2.17753 2.20747 2.21106 2.22045 2.22716 2.25218 2.29593 2.31857 2.32913 2.35663 2.41275 2.45630 2.45820 2.47995 2.53937 2.54856 2.58708 2.59695 2.60490 2.62275 2.65281 2.65894 2.66329 2.69439 2.70221 2.72166 2.73324 2.75866 2.77655 2.78356 2.80552 2.81673 2.84445 2.85665 2.88848 2.92369 2.92561 2.94748 2.95267 2.96814 2.99650 3.02015 3.02929 3.03937 3.04338 3.05130 3.05301 3.06570 3.08081 3.08729 3.09698 3.11652 3.12245 3.15585 3.16262 3.17878 3.18623 3.19380 3.19572 3.20100 3.21440 3.22620 3.24087 3.24247 3.26126 3.28196 3.29133 3.30783 3.31396 3.31466 3.32235 3.33032 3.33852 3.35614 3.36758 3.38187 3.38737 3.39801 3.41045 3.42074 3.42983 3.43205 3.43934 3.46489 3.47055 3.47700 3.50340 3.53527 3.54980 3.57771 3.64099 3.65239 3.67113 3.67682 3.68330 3.69818 3.83353 3.96464 4.00691 4.01691 4.05477 4.09999 4.13234 4.14222 4.26216 4.33800 4.35886 4.61171 4.63006 4.65619 4.70274 19.60564 21.89193 21.90393 21.96132 22.06991 22.12655 22.17999 22.19480 31.73619 43.91780 56.95732 57.00883 57.01652 57.04978 57.10907 57.13719 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 C H H Cs N H H F F F F F F -0.631677 -0.311124 -0.196415 0.135249 0.137038 0.118738 0.107457 -0.195569 0.094130 0.111894 0.031091 0.422583 0.406864 -0.196331 0.100602 0.111447 0.865728 -0.442523 0.202450 0.205957 -0.194931 -0.169563 -0.171686 -0.172837 -0.171729 -0.196841 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 14 17 18 21 22 23 24 25 26 O C C C C C C C Cs N F F F F F F -0.631677 -0.038838 0.029780 0.010454 0.031091 0.422583 0.406864 0.015718 0.865728 -0.034116 -0.194931 -0.169563 -0.171686 -0.172837 -0.171729 -0.196841 -0.00000 4.40978389e-01 1.19952561e+00 4.11431538e+00 1.34390733e+02 2.11150984e+00 1.21041642e+02 -1.18824104e+01 4.18558124e+00 1.50868650e+02 -4.5429 0.0004 0.0007 0.0008 3.9365 7.5479 19.2721 22.6597 31.0228 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 19.2608 22.4015 30.9562 48.4705 56.1974 67.4246 83.2115 100.7184 139.3653 154.7556 164.4719 188.7568 212.7659 243.2436 261.7318 274.0027 301.5925 311.2976 339.4221 359.0129 389.6134 468.2500 477.7229 517.7305 529.5448 552.1442 600.6622 660.6437 709.3720 737.2751 752.7615 798.0517 851.6178 893.9170 926.1559 976.0345 989.7493 1039.2305 1046.5021 1074.1672 1077.8169 1082.5090 1121.2286 1125.0240 1149.3178 1162.4282 1206.3808 1221.4151 1244.1719 1262.2583 1284.4334 1329.7831 1330.7368 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