Gaussian 16 GINC-G2NODEN7 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) 246.98645000000002 0 1 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1;23/E:(1,2);/CRV:9-1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/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;-3.5483,1.3386,-1.7826;-3.8851,-1.0354,-1.0986;-2.2225,1.8092,-2.8376;-2.8334,-2.3101,-1.7202;-3.6135,.9408,-3.5092;-4.0122,-1.5338,-2.7985;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;/R:/0/N:12,13,3,8,2,20,11,23,24,1/E:(1,2) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191758.1.iqtc04.q/Gau-19292.inp" -scrdir="/scratch/3191758.1.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 1 1 1 1 12 1 1 133 14 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 2 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 20 20 20 24 24 11 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 25 26 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 1.0925 1.0947 1.0915 1.0919 1.0948 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 15 15 17 11 11 11 14 14 16 8 8 8 21 21 22 20 20 25 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 20 20 20 20 20 20 24 24 24 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 21 22 24 22 24 24 25 26 26 109.7679 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 108.719 109.561 109.7816 112.397 107.8023 108.5763 108.6055 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 23 23 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 21 21 22 22 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 20 20 20 20 20 20 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 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 25 26 25 26 25 26 171.0212 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 -57.7365 -178.73 179.1024 60.8992 -60.0943 -60.8174 -179.0206 59.9859 -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 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00230 0.00252 0.00268 0.00360 0.00410 0.00441 0.01766 0.01889 0.03386 0.03484 0.03492 0.04052 0.04312 0.04332 0.04651 0.04750 0.04815 0.04914 0.05227 0.05260 0.05511 0.05667 0.05703 0.06682 0.06793 0.08477 0.08567 0.08733 0.09749 0.12291 0.12375 0.12524 0.12809 0.15121 0.15600 0.15977 0.16006 0.16006 0.16052 0.16135 0.16248 0.17338 0.17631 0.21057 0.21950 0.22306 0.22998 0.23458 0.28023 0.28659 0.29275 0.29893 0.29968 0.34027 0.34142 0.34176 0.34282 0.34379 0.34396 0.34414 0.34449 0.34468 0.34480 0.34531 0.34584 0.34637 0.34752 0.37683 0.39403 0.46554 0.47719 -1.64792554e-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 2.59678 4.96876 2.88805 2.07535 2.07262 2.95347 2.06861 2.07067 2.89277 2.07454 2.06956 2.88269 2.92827 2.93096 2.06745 2.06772 2.07228 2.06743 2.06462 2.07232 2.08061 2.06856 2.77897 1.91894 1.91747 1.90859 1.89607 2.00971 1.86130 1.92380 1.85792 1.88421 1.91779 1.98220 1.85943 1.91438 1.90186 1.91178 1.91891 1.98020 1.85508 1.89810 1.89546 1.94216 1.92842 1.93144 1.86777 1.91279 1.87914 1.91081 1.91434 1.97840 1.88049 1.88853 1.88862 1.90637 1.92516 1.97800 1.87429 1.88619 1.89066 1.90193 1.90786 1.94060 1.86151 1.97089 1.87854 1.91902 1.92948 1.85940 3.17918 3.16313 2.98794 0.96668 -1.16850 -1.27013 2.99179 0.85662 0.81101 -1.21025 2.93776 -1.03370 3.14114 1.10825 3.08052 0.97218 -1.06072 1.06846 -1.03987 -3.07277 0.97975 -1.05263 3.10424 3.08963 1.05725 -1.06906 -1.16421 3.08659 0.96028 -1.00278 1.02545 3.09700 1.12934 -3.12562 -1.05407 3.14108 -1.11387 0.95767 1.01861 -1.04135 3.12890 3.13565 1.07570 -1.03725 -1.09248 3.13075 1.01781 -1.07625 0.97989 3.10304 3.05863 -1.16841 0.95474 1.03294 3.08908 -1.07095 1.07703 3.12521 -1.06721 0.98098 -3.11709 -1.06890 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00016 -0.00024 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00006 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00020 -0.00024 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00004 -0.00006 -0.00004 -0.00006 2.59682 4.96882 2.88806 2.07536 2.07262 2.95344 2.06861 2.07067 2.89277 2.07455 2.06956 2.88268 2.92825 2.93094 2.06745 2.06772 2.07228 2.06743 2.06462 2.07232 2.08062 2.06857 2.77897 1.91895 1.91748 1.90858 1.89606 2.00973 1.86130 1.92380 1.85792 1.88422 1.91779 1.98218 1.85942 1.91439 1.90186 1.91179 1.91891 1.98021 1.85508 1.89809 1.89546 1.94214 1.92841 1.93143 1.86777 1.91281 1.87917 1.91081 1.91436 1.97840 1.88049 1.88852 1.88862 1.90637 1.92516 1.97801 1.87428 1.88618 1.89065 1.90192 1.90786 1.94060 1.86150 1.97089 1.87855 1.91902 1.92947 1.85939 3.17898 3.16290 2.98795 0.96670 -1.16847 -1.27013 2.99180 0.85663 0.81102 -1.21023 2.93778 -1.03371 3.14115 1.10822 3.08051 0.97219 -1.06074 1.06846 -1.03987 -3.07279 0.97973 -1.05265 3.10422 3.08962 1.05724 -1.06907 -1.16422 3.08658 0.96026 -1.00277 1.02545 3.09700 1.12934 -3.12562 -1.05407 3.14107 -1.11389 0.95766 1.01863 -1.04133 3.12891 3.13566 1.07570 -1.03725 -1.09245 3.13077 1.01783 -1.07631 0.97983 3.10299 3.05859 -1.16845 0.95471 1.03288 3.08902 -1.07101 1.07697 3.12514 -1.06725 0.98092 -3.11713 -1.06896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000876 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.791935e-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 20 20 20 24 24 11 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 25 26 1.3742 2.6294 1.5283 1.0982 1.0968 1.5629 1.0947 1.0958 1.5308 1.0978 1.0952 1.5255 1.5496 1.551 1.094 1.0942 1.0966 1.094 1.0925 1.0966 1.101 1.0946 1.4706 1.0155 1.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 11 11 11 14 14 16 8 8 8 21 21 22 20 20 25 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 20 20 20 20 20 20 24 24 24 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 21 22 24 22 24 24 25 26 26 109.3541 108.6366 115.1482 106.6446 110.2254 106.4507 107.9574 109.8811 113.5716 106.5374 109.686 108.9686 109.5371 109.9453 113.457 106.2885 108.753 108.6017 111.2773 110.4904 110.6636 107.0152 109.5951 107.6669 109.4812 109.6837 113.354 107.7442 108.2046 108.21 109.2269 110.3035 113.3312 107.3887 108.0709 108.3266 108.9727 109.3121 111.1884 106.6564 112.9235 107.6323 109.9518 110.5509 106.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 -1 182.1535 -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 21 21 22 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 20 20 20 20 20 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 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 24 24 24 24 24 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 25 26 25 26 25 171.1961 55.3865 -66.95 -72.7734 171.4171 49.0805 46.4674 -69.3421 168.3213 -59.2269 179.9742 63.498 176.5006 55.7016 -60.7745 61.2185 -59.5804 -176.0566 56.1355 -60.3115 177.8601 177.0229 60.576 -61.2525 -66.7045 176.8486 55.0201 -57.4548 58.7542 177.4449 64.7064 -179.0846 -60.3939 179.9707 -63.8203 54.8704 58.362 -59.6649 179.2725 179.6597 61.6328 -59.4298 -62.5944 179.3787 58.3161 -61.6648 56.1433 177.7912 175.2468 -66.9451 54.7029 59.183 176.9911 -61.361 61.7091 179.0616 -61.1464 56.2061 -178.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 24 1 4 5 6 7 9 10 14 15 16 17 18 19 21 22 25 26 TZVP 23 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 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 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 24 7 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 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 0 246.98645000000002 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1;23/E:(1,2);/CRV:9-1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/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;-3.5483,1.3386,-1.7826;-3.8851,-1.0354,-1.0986;-2.2225,1.8092,-2.8376;-2.8334,-2.3101,-1.7202;-3.6135,.9408,-3.5092;-4.0122,-1.5338,-2.7985;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;/R:/0/N:12,13,3,8,2,20,11,23,24,1/E:(1,2) 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 2.699690 3.488240 4.088805 3.780112 4.283937 4.112538 3.853032 5.584657 5.895940 6.063260 2.166144 2.717807 1.091487 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 2.493450 0.000000 2.705557 2.826173 2.784794 3.212419 3.809954 2.835631 2.290592 4.259833 4.642002 4.925735 2.183313 3.464690 1.091949 1.758486 3.725583 0.000000 2.613120 2.737627 4.166491 3.048041 2.448781 4.339626 4.776470 5.100909 5.315749 4.930379 2.166746 1.092478 3.458216 3.718646 1.765608 4.311637 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 1.773080 3.128978 1.771950 3.791832 0.000000 3.343120 2.770852 4.213990 2.521989 3.053112 4.691073 4.457952 5.239272 5.190587 5.395383 2.201194 1.094680 2.770765 3.081952 1.776051 3.792100 1.776216 2.605406 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 6.463534 7.241648 4.901163 6.500255 5.698154 6.629221 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 6.325940 7.436324 4.650532 6.912891 5.466234 6.791728 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 6.475184 7.293309 4.928178 6.611590 6.000612 6.940291 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 4.649312 4.825127 4.556254 4.914814 5.789449 5.958307 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 7.873300 8.482948 6.339275 7.558641 7.001587 7.737209 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 8.165011 8.842877 6.614801 7.953442 7.109358 7.935384 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 8.475220 9.195561 6.886631 8.319506 7.722178 8.569255 2.034920 2.506005 2.219199 7.807477 1.000000 1.632993 0.000000 0.7483302 0.2897376 0.2212264 -10.13117 -10.11862 -10.11574 -10.11095 -1.02869 -0.87181 -0.86747 -0.76241 -0.70984 -0.66992 -0.64503 -0.59618 -0.55821 -0.50736 -0.50723 -0.50590 -0.49064 -0.47169 -0.44450 -0.43050 -0.40797 -0.39781 -0.38413 -0.37786 -0.35870 -0.34905 -0.33457 -0.32922 -0.31753 -0.30457 -0.28722 -0.28365 -0.27670 -0.22861 -0.15822 -0.15612 -0.02768 -0.00253 -0.00002 0.00092 0.01702 0.01916 0.02004 0.03083 0.04076 0.04402 0.05125 0.05584 0.05799 0.06851 0.08223 0.09902 0.10015 0.11032 0.12018 0.13445 0.13776 0.14051 0.14875 0.15011 0.15631 0.16427 0.16994 0.17529 0.17806 0.18133 0.18642 0.19234 0.19406 0.19933 0.20066 0.20553 0.21135 0.22149 0.23762 0.24423 0.24625 0.27056 0.27615 0.29250 0.29300 0.30119 0.30592 0.31318 0.32300 0.33113 0.33443 0.35448 0.36916 0.38417 0.38909 0.40394 0.40948 0.41900 0.42149 0.43008 0.43540 0.44479 0.45438 0.46188 0.46976 0.47806 0.48399 0.48745 0.49226 0.49693 0.50028 0.50664 0.51300 0.51557 0.52206 0.53065 0.53588 0.54143 0.54860 0.55997 0.56942 0.57139 0.57984 0.60273 0.61782 0.62540 0.65075 0.65739 0.67230 0.69810 0.71415 0.74011 0.74784 0.77628 0.80955 0.82059 0.92492 1.02341 1.15708 1.18414 1.22130 1.24772 1.27027 1.27145 1.30937 1.31528 1.32080 1.32487 1.33358 1.33478 1.34687 1.35446 1.37271 1.38577 1.39696 1.40375 1.41593 1.43108 1.44521 1.47102 1.48171 1.49922 1.50078 1.50998 1.51676 1.53432 1.54960 1.56914 1.57842 1.59462 1.60345 1.61672 1.64978 1.65359 1.67416 1.68503 1.69294 1.70743 1.72096 1.74396 1.75413 1.76247 1.76349 1.77792 1.78971 1.82059 1.84424 1.84632 1.85320 1.85735 1.86199 1.86946 1.87976 1.89410 1.91343 1.91714 1.93406 1.94346 1.94669 1.99147 2.01207 2.01992 2.03625 2.07176 2.10863 2.13002 2.13531 2.15566 2.17526 2.19061 2.20474 2.20667 2.23117 2.25164 2.26895 2.30733 2.32980 2.35103 2.37542 2.38793 2.39698 2.43813 2.45172 2.45612 2.47114 2.49451 2.53192 2.54653 2.55963 2.57519 2.58056 2.60270 2.62092 2.63197 2.65641 2.67930 2.68676 2.69127 2.70068 2.71207 2.71369 2.73649 2.73912 2.75510 2.75767 2.77046 2.77150 2.79512 2.83387 2.83818 2.86476 2.87581 2.89639 2.92301 2.93776 2.94278 2.97192 3.01254 3.07564 3.14253 3.15123 3.16159 3.20668 3.22232 3.26330 3.31625 3.35519 3.37759 3.38342 3.41234 3.42209 3.43578 3.44413 3.44849 3.46497 3.49514 3.51942 3.55038 3.57482 3.60598 3.85526 4.01372 4.23559 19.62255 21.96973 22.07325 22.08765 22.14078 22.16020 22.16895 22.22284 31.74961 43.82876 6.3686 4.4850 8.1559 11.2780 -91.7527 -82.6729 -83.8259 3.6420 -5.7005 -8.6244 -5.6689 3.4109 2.2579 3.6420 -5.7005 -8.6244 174.0652 3.9846 600.8646 50.1431 20.0431 228.7883 54.4900 62.5450 226.9153 -28.4585 -1974.9455 -414.8891 -5488.4262 -66.6245 -100.9320 -100.3121 -96.2738 -79.2339 -472.7894 -426.6660 -1344.8400 -1152.9369 -125.9181 4.8453 149.7156 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 0 246.98645000000002 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1;23/E:(1,2);/CRV:9-1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/rC:-1.4349,-.0816,-1.1791;-1.3924,-.7586,-3.5092;-.2765,.1881,-3.9496;-2.0524,-.9651,-4.3624;-.9449,-1.717,-3.2191;.271,.5035,-3.0557;-.7084,1.0952,-4.387;.6942,-.4358,-4.9555;.1356,-.7992,-5.8279;1.1778,-1.3132,-4.5132;-2.2307,-.2723,-2.283;-3.2964,-1.3614,-2.0017;-2.9795,1.0353,-2.6504;-3.6293,1.3241,-1.8191;-3.9049,-1.0633,-1.1427;-2.2673,1.849,-2.8061;-2.8021,-2.3043,-1.7489;-3.5993,.9426,-3.5504;-3.9671,-1.5428,-2.8501;1.7765,.5275,-5.4327;1.2968,1.4122,-5.8792;2.3502,.8831,-4.5709;.0267,.2052,.9878;2.7149,-.1386,-6.3482;2.2215,-.4631,-7.1743;3.4211,.5143,-6.6715;/R:/0/N:12,13,3,8,2,20,11,23,24,1/E:(1,2) 0.000000 2.426872 0.000000 3.015045 1.528291 0.000000 3.360872 1.098230 2.157372 0.000000 2.660126 1.096783 2.147071 1.760418 0.000000 2.602670 2.136711 1.094661 3.043412 2.536798 0.000000 3.493346 2.162250 1.095753 2.460112 3.054279 1.755506 0.000000 4.349694 2.559313 1.530789 2.859342 2.709843 2.161149 2.152777 0.000000 4.959117 2.777203 2.161589 2.638670 2.969147 3.065986 2.525301 1.097802 0.000000 4.411225 2.814499 2.164822 3.252359 2.518584 2.499339 3.061710 1.095162 1.754696 0.000000 1.374159 1.562907 2.609301 2.198994 2.148601 2.730784 2.935043 3.965329 4.294530 4.204090 0.000000 2.404217 2.502248 3.913538 2.697698 2.671775 4.161178 4.292217 5.050464 5.170584 5.131122 1.549573 0.000000 2.407926 2.544442 3.116339 2.791361 3.469555 3.318527 2.859556 4.579639 4.812976 5.125191 1.550996 2.503106 0.000000 2.683505 3.492551 4.131725 3.767695 4.291202 4.173162 3.895970 5.623810 5.895191 6.109138 2.172576 2.712220 1.094038 0.000000 2.658221 3.464898 4.755005 3.715856 3.674286 4.853059 5.040070 6.006898 6.192431 6.103755 2.174600 1.094049 2.744726 2.496562 0.000000 2.658468 2.838943 2.833627 3.222980 3.825676 2.883711 2.344689 4.314002 4.681636 4.978163 2.185232 3.466035 1.092548 1.762105 3.732317 0.000000 2.671087 2.733992 4.175392 3.030738 2.440388 4.362911 4.785383 5.098772 5.247216 4.945951 2.177298 1.094188 3.463650 3.722151 1.767446 4.319010 0.000000 3.369956 2.786740 3.430654 2.586792 3.772121 3.926382 3.013377 4.723141 4.708474 5.369868 2.226074 2.792610 1.096623 1.773079 3.148605 1.774738 3.797746 0.000000 3.367469 2.770949 4.222031 2.507312 3.049648 4.710712 4.465469 5.233140 5.123676 5.411834 2.225068 1.096602 2.767960 3.065296 1.774571 3.794168 1.774744 2.608202 0.000000 5.364403 3.923784 2.555266 4.246658 4.164568 2.813733 2.755069 1.525452 2.146843 2.142942 5.159218 6.408948 5.533340 6.551004 7.294695 4.999740 6.523229 5.710886 6.629075 0.000000 5.637767 4.190621 2.774310 4.378298 4.679004 3.138516 2.519481 2.152053 2.498209 3.050910 5.311611 6.620117 5.371521 6.384277 7.457862 4.726226 6.904503 5.441983 6.753933 1.101014 0.000000 5.173126 4.222505 2.787164 4.779346 4.409660 2.600542 3.071408 2.151673 3.051987 2.490321 5.249129 6.597192 5.667116 6.597065 7.393673 5.036688 6.683461 6.036611 6.982390 1.094637 1.761069 0.000000 2.629354 4.813063 4.946739 5.858008 4.726105 4.061826 5.497359 6.014918 6.890152 5.821597 4.002674 4.736462 4.791943 4.743083 4.648111 4.728461 4.667866 5.855426 5.808179 6.662431 7.087018 6.062746 0.000000 6.629013 5.031366 3.848176 5.230093 5.067217 4.150379 4.133720 2.472079 2.712921 2.666430 6.403316 7.518241 6.890381 7.931074 8.471951 6.428017 7.502045 6.990391 7.671856 1.470567 2.153160 2.082307 7.820605 0.000000 7.032630 5.155704 4.130740 5.140590 5.219419 4.658544 4.333834 2.693818 2.505395 2.982257 6.616917 7.616520 7.054155 8.130529 8.618221 6.676589 7.619810 6.999340 7.626502 2.052523 2.459548 2.933766 8.478458 1.015461 0.000000 7.355445 5.898397 4.602996 6.122140 5.996658 4.795584 4.754950 3.359095 3.637555 3.609829 7.198660 8.393549 7.576827 8.597164 9.312740 7.005793 8.420492 7.694881 8.568586 2.059069 2.438651 2.386572 8.383481 1.014684 1.627042 0.000000 0.8066679 0.2716550 0.2152115 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= 302 302 302 302 302 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= 302 302 302 302 302 MxSgAt= 26 MxSgA2= 26. 1 2.50560588e+00 1.76452126e+00 3.20876092e+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 1 1 1 1 6 1 1 55 7 1 1 -0.002271673 0.008239750 -0.004630460 -0.002534668 0.002208489 -0.000047448 -0.001169233 -0.003220231 -0.001730556 0.000115042 -0.000458061 -0.001959577 -0.000167958 -0.000373853 0.000044627 -0.000336337 -0.000044358 0.001205852 -0.000417796 0.000680669 -0.000376192 0.007251201 0.009944283 -0.000274510 -0.000551933 -0.000481366 -0.001302709 0.001317967 -0.000524310 -0.000559647 0.012967371 -0.005793566 0.017972344 -0.003216897 -0.000183151 -0.003893251 0.000847372 0.000294286 -0.000167001 -0.001242198 0.000051975 0.000992735 -0.000475079 0.000069726 0.000232924 0.000384059 0.000109740 -0.000080815 0.000265202 -0.000174359 -0.000318447 -0.001077579 0.000813375 -0.000750058 -0.002570370 -0.001667876 -0.000538592 -0.001379608 -0.003698985 -0.005091287 -0.006589038 0.003899591 0.005281303 -0.000888741 -0.001428992 0.001251740 -0.003465500 -0.002090778 -0.003691352 -0.004337552 -0.012109347 0.014396678 -0.000253061 0.000674860 -0.011755265 0.009797006 0.005262487 -0.004211035 0.017972344 0.004619933 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -426.708572196059 -426.708573037855 -0.000000841797 -426.708573029656 0.000000008199 -426.708573050565 -0.000000020909 -426.708573051001 -0.000000000436 -426.708573051117 -0.000000000116 -426.708573051124 -0.000000000007 -426.708573051 7 4.100465681055e+02 -2.066966707963e+03 6.911626758724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073551447 LenY= 1073457981 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) PT11689.100S Thu Jun 20 10:53:56 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 H H H H C H H Cs N H H -0.696969 -0.179308 -0.262454 0.077258 0.079240 0.084087 0.097863 -0.116929 0.093539 0.101018 0.257869 -0.380336 -0.434705 0.102383 0.097946 0.108304 0.098553 0.085665 0.074091 -0.292144 0.111627 0.107531 0.803137 -0.434646 0.207532 0.209849 -0.00000 -10.13318 -10.12056 -10.11453 -10.11429 -1.02588 -0.87911 -0.86935 -0.76271 -0.71092 -0.67090 -0.64413 -0.59664 -0.55960 -0.50786 -0.50457 -0.50450 -0.47701 -0.46805 -0.45336 -0.42827 -0.40643 -0.40103 -0.38393 -0.37877 -0.35475 -0.34845 -0.33620 -0.33056 -0.31630 -0.30555 -0.28718 -0.28580 -0.28240 -0.23239 -0.16295 -0.16224 -0.02644 -0.00155 0.00055 0.00068 0.01808 0.02002 0.02015 0.03214 0.04320 0.04522 0.05183 0.05621 0.05677 0.06883 0.08300 0.09410 0.09969 0.11136 0.12066 0.13126 0.13807 0.14340 0.14950 0.15081 0.15477 0.16236 0.16923 0.17595 0.18017 0.18188 0.18332 0.19197 0.19518 0.20041 0.20286 0.20552 0.21079 0.22200 0.23787 0.24439 0.24546 0.27065 0.27679 0.29348 0.29508 0.30105 0.30583 0.31133 0.31884 0.32765 0.33246 0.35157 0.36393 0.38032 0.38582 0.39898 0.40795 0.41560 0.42143 0.42479 0.43617 0.43937 0.45595 0.46427 0.47263 0.47491 0.47851 0.48831 0.49129 0.49875 0.50244 0.50334 0.51097 0.51701 0.51872 0.52967 0.53338 0.54509 0.55023 0.55338 0.56333 0.57268 0.57823 0.59311 0.61883 0.62478 0.64583 0.65826 0.68646 0.71078 0.71209 0.73585 0.74685 0.77330 0.80951 0.83361 0.92477 1.02113 1.16406 1.18352 1.21520 1.23690 1.26228 1.27170 1.30561 1.31528 1.32119 1.32434 1.32874 1.33433 1.34712 1.34849 1.36995 1.38485 1.39545 1.40294 1.41025 1.43036 1.44384 1.47045 1.48206 1.49738 1.50150 1.50642 1.51616 1.52848 1.54254 1.56794 1.57651 1.59118 1.60332 1.61791 1.64854 1.65890 1.66522 1.67788 1.69422 1.70382 1.71637 1.74520 1.75034 1.75677 1.76219 1.77821 1.79696 1.81797 1.84215 1.84397 1.84733 1.85536 1.85768 1.86756 1.87751 1.88718 1.91466 1.91497 1.92222 1.94025 1.94237 1.99065 2.00208 2.00631 2.02445 2.06058 2.10511 2.12772 2.14397 2.14639 2.15917 2.18790 2.20106 2.20826 2.22058 2.24591 2.25826 2.31473 2.32744 2.33805 2.37483 2.38307 2.40105 2.42738 2.44711 2.45691 2.46513 2.49257 2.52356 2.54330 2.55112 2.57345 2.58845 2.59901 2.62148 2.63282 2.65373 2.66812 2.67494 2.69337 2.69750 2.70432 2.71484 2.73244 2.73586 2.74468 2.75649 2.75832 2.77064 2.78298 2.82841 2.84049 2.85857 2.86425 2.89021 2.92151 2.92780 2.93678 2.96349 3.02237 3.07022 3.14552 3.16896 3.17226 3.20981 3.21325 3.25669 3.30776 3.35404 3.36911 3.38252 3.39263 3.42273 3.43374 3.44321 3.45247 3.47036 3.49013 3.52049 3.54566 3.56625 3.58922 3.83324 3.96473 4.25661 19.63799 21.96219 22.06567 22.11126 22.13051 22.15202 22.17332 22.21847 31.73594 43.82994 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 H H H H C H H Cs N H H -0.681770 -0.198704 -0.248110 0.079677 0.076192 0.089782 0.097977 -0.196611 0.092397 0.105807 0.262483 -0.395944 -0.427967 0.099644 0.099237 0.108845 0.094764 0.082191 0.081922 -0.191189 0.098967 0.104260 0.802682 -0.442745 0.202608 0.203604 -0.00000 2.00263258e+00 9.06573821e-01 3.31073280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0902 2.3043 8.4150 10.1011 -95.4328 -83.1498 -77.6011 3.4054 -5.2618 -6.4845 -10.0382 2.2448 7.7935 3.4054 -5.2618 -6.4845 168.4369 17.2004 544.8681 54.9311 23.9720 238.2249 59.7453 44.9986 217.8375 -25.9868 -2038.8023 -382.9964 -5163.5696 -37.4865 -5.2789 -81.4061 -68.8358 -134.9884 -277.9595 -416.6078 -1387.8500 -1118.0776 -115.0152 0.7524 129.5990 0 -426.7085731 3.101E-9 3.457E-6 -7.4631928,1.6689196,5.7942732,2.5317956,-3.9119946,-4.821044 C01 [X(C7H16Cs1N1O1)] 2.0026326 0.9065738 3.3107328 0.000003089 0.000003558 0.000004570 -0.000003139 0.000000457 0.000007048 0.000001924 -0.000000582 -0.000003819 0.000001294 -0.000002861 0.000000494 0.000001809 0.000000752 0.000003609 -0.000000490 0.000003856 -0.000000535 -0.000000290 -0.000001698 -0.000001159 -0.000001612 0.000001077 0.000003727 0.000000970 -0.000004061 0.000000184 0.000000877 0.000000200 0.000001994 -0.000010293 -0.000001494 -0.000012132 0.000008149 0.000003734 0.000003346 0.000002608 -0.000002718 -0.000001393 -0.000001775 0.000001275 -0.000003166 0.000001141 0.000001962 0.000001210 -0.000002026 0.000000863 -0.000003580 0.000001017 0.000000504 0.000004899 -0.000001711 -0.000001829 -0.000002465 0.000000310 -0.000002015 0.000002484 0.000000853 -0.000004775 -0.000001088 -0.000002671 -0.000001288 -0.000003306 -0.000001003 0.000002731 -0.000001376 0.000002153 0.000012121 0.000001885 -0.000001298 -0.000004617 0.000002824 -0.000000054 -0.000004878 -0.000001724 0.000000166 -0.000000273 -0.000002531 246.98645000000002 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1;23/E:(1,2);/CRV:9-1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/rC:-1.4349,-.0816,-1.1791;-1.3924,-.7586,-3.5092;-.2765,.1881,-3.9496;-2.0524,-.9651,-4.3624;-.9449,-1.717,-3.2191;.271,.5035,-3.0557;-.7084,1.0952,-4.387;.6942,-.4358,-4.9555;.1356,-.7992,-5.8279;1.1778,-1.3132,-4.5132;-2.2307,-.2723,-2.283;-3.2964,-1.3614,-2.0017;-2.9795,1.0353,-2.6504;-3.6293,1.3241,-1.8191;-3.9049,-1.0633,-1.1427;-2.2673,1.849,-2.8061;-2.8021,-2.3043,-1.7489;-3.5993,.9426,-3.5504;-3.9671,-1.5428,-2.8501;1.7765,.5275,-5.4327;1.2968,1.4122,-5.8792;2.3502,.8831,-4.5709;.0267,.2052,.9878;2.7149,-.1386,-6.3482;2.2215,-.4631,-7.1743;3.4211,.5143,-6.6715;/R:/0/N:12,13,3,8,2,20,11,23,24,1/E:(1,2) Gaussian 16 GINC-G2NODEN7 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 0 246.98645000000002 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1;23/E:(1,2);/CRV:9-1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/rC:-1.4349,-.0816,-1.1791;-1.3924,-.7586,-3.5092;-.2765,.1881,-3.9496;-2.0524,-.9651,-4.3624;-.9449,-1.717,-3.2191;.271,.5035,-3.0557;-.7084,1.0952,-4.387;.6942,-.4358,-4.9555;.1356,-.7992,-5.8279;1.1778,-1.3132,-4.5132;-2.2307,-.2723,-2.283;-3.2964,-1.3614,-2.0017;-2.9795,1.0353,-2.6504;-3.6293,1.3241,-1.8191;-3.9049,-1.0633,-1.1427;-2.2673,1.849,-2.8061;-2.8021,-2.3043,-1.7489;-3.5993,.9426,-3.5504;-3.9671,-1.5428,-2.8501;1.7765,.5275,-5.4327;1.2968,1.4122,-5.8792;2.3502,.8831,-4.5709;.0267,.2052,.9878;2.7149,-.1386,-6.3482;2.2215,-.4631,-7.1743;3.4211,.5143,-6.6715;/R:/0/N:12,13,3,8,2,20,11,23,24,1/E:(1,2) 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 1 1 1 1 12 1 1 133 14 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 2 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 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 0.0000000 4.5500000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191758.1.iqtc04.q/Gau-19293.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 20 20 20 24 24 11 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 25 26 1.3742 2.6294 1.5283 1.0982 1.0968 1.5629 1.0947 1.0958 1.5308 1.0978 1.0952 1.5255 1.5496 1.551 1.094 1.0942 1.0966 1.094 1.0925 1.0966 1.101 1.0946 1.4706 1.0155 1.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 17 11 11 11 14 14 16 8 8 8 21 21 22 20 20 25 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 20 20 20 20 20 20 24 24 24 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 21 22 24 22 24 24 25 26 26 109.3541 108.6366 115.1482 106.6446 110.2254 106.4507 107.9574 109.8811 113.5716 106.5374 109.686 108.9686 109.5371 109.9453 113.457 106.2885 108.753 108.6017 111.2773 110.4904 110.6636 107.0152 109.5951 107.6669 109.4812 109.6837 113.354 107.7442 108.2046 108.21 109.2269 110.3035 113.3312 107.3887 108.0709 108.3266 108.9727 109.3121 111.1884 106.6564 112.9235 107.6323 109.9518 110.5509 106.5359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 6 6 -1 -2 182.1535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2343 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 21 21 22 22 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 20 20 20 20 20 20 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 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 25 26 25 26 25 26 171.1961 55.3865 -66.95 -72.7734 171.4171 49.0805 46.4674 -69.3421 168.3213 -59.2269 179.9742 63.498 176.5006 55.7016 -60.7745 61.2185 -59.5804 -176.0566 56.1355 -60.3115 177.8601 177.0229 60.576 -61.2525 -66.7045 176.8486 55.0201 -57.4548 58.7542 177.4449 64.7064 -179.0846 -60.3939 179.9707 -63.8203 54.8704 58.362 -59.6649 179.2725 179.6597 61.6328 -59.4298 -62.5944 179.3787 58.3161 -61.6648 56.1433 177.7912 175.2468 -66.9451 54.7029 59.183 176.9911 -61.361 61.7091 179.0616 -61.1464 56.2061 -178.5958 -61.2433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00188 0.00221 0.00227 0.00244 0.00304 0.00363 0.00447 0.01692 0.02019 0.03084 0.03201 0.03485 0.03786 0.03821 0.03869 0.03987 0.04410 0.04470 0.04517 0.04533 0.04566 0.04634 0.04954 0.04977 0.06769 0.07021 0.07084 0.07200 0.07242 0.08224 0.09471 0.10915 0.11463 0.11770 0.12254 0.12493 0.13108 0.13395 0.13717 0.13991 0.14629 0.15761 0.16749 0.17722 0.17857 0.18794 0.20831 0.23710 0.24319 0.24714 0.25727 0.27230 0.28514 0.30026 0.30847 0.31654 0.31840 0.32203 0.32342 0.32409 0.32523 0.32563 0.32818 0.33041 0.33119 0.33493 0.33621 0.33948 0.35220 0.40239 0.44146 0.44416 Angle between quadratic step and forces= 57.54 degrees. 1 2 0.00013455 0.00000002 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 2.59678 4.96876 2.88805 2.07535 2.07262 2.95347 2.06861 2.07067 2.89277 2.07454 2.06956 2.88269 2.92827 2.93096 2.06745 2.06772 2.07228 2.06743 2.06462 2.07232 2.08061 2.06856 2.77897 1.91894 1.91747 1.90859 1.89607 2.00971 1.86130 1.92380 1.85792 1.88421 1.91779 1.98220 1.85943 1.91438 1.90186 1.91178 1.91891 1.98020 1.85508 1.89810 1.89546 1.94216 1.92842 1.93144 1.86777 1.91279 1.87914 1.91081 1.91434 1.97840 1.88049 1.88853 1.88862 1.90637 1.92516 1.97800 1.87429 1.88619 1.89066 1.90193 1.90786 1.94060 1.86151 1.97089 1.87854 1.91902 1.92948 1.85940 3.17918 3.16313 2.98794 0.96668 -1.16850 -1.27013 2.99179 0.85662 0.81101 -1.21025 2.93776 -1.03370 3.14114 1.10825 3.08052 0.97218 -1.06072 1.06846 -1.03987 -3.07277 0.97975 -1.05263 3.10424 3.08963 1.05725 -1.06906 -1.16421 3.08659 0.96028 -1.00278 1.02545 3.09700 1.12934 -3.12562 -1.05407 3.14108 -1.11387 0.95767 1.01861 -1.04135 3.12890 3.13565 1.07570 -1.03725 -1.09248 3.13075 1.01781 -1.07625 0.97989 3.10304 3.05863 -1.16841 0.95474 1.03294 3.08908 -1.07095 1.07703 3.12521 -1.06721 0.98098 -3.11709 -1.06890 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00025 -0.00024 0.00006 0.00006 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 0.00004 0.00006 0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00025 -0.00024 0.00006 0.00006 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 2.59682 4.96882 2.88806 2.07536 2.07262 2.95343 2.06861 2.07067 2.89276 2.07455 2.06956 2.88268 2.92824 2.93094 2.06745 2.06772 2.07228 2.06743 2.06462 2.07232 2.08062 2.06857 2.77897 1.91895 1.91748 1.90857 1.89606 2.00973 1.86130 1.92381 1.85792 1.88422 1.91779 1.98218 1.85941 1.91439 1.90187 1.91178 1.91891 1.98022 1.85508 1.89808 1.89546 1.94214 1.92842 1.93143 1.86778 1.91281 1.87917 1.91081 1.91436 1.97840 1.88049 1.88852 1.88861 1.90637 1.92516 1.97802 1.87428 1.88618 1.89065 1.90192 1.90787 1.94060 1.86150 1.97089 1.87855 1.91902 1.92947 1.85939 3.17892 3.16289 2.98799 0.96674 -1.16843 -1.27010 2.99184 0.85666 0.81105 -1.21020 2.93781 -1.03370 3.14116 1.10823 3.08053 0.97220 -1.06073 1.06847 -1.03986 -3.07279 0.97972 -1.05266 3.10421 3.08961 1.05723 -1.06909 -1.16424 3.08657 0.96025 -1.00278 1.02544 3.09700 1.12934 -3.12562 -1.05406 3.14107 -1.11390 0.95766 1.01861 -1.04135 3.12888 3.13564 1.07567 -1.03727 -1.09247 3.13076 1.01781 -1.07630 0.97983 3.10299 3.05861 -1.16845 0.95472 1.03288 3.08902 -1.07101 1.07698 3.12515 -1.06724 0.98093 -3.11711 -1.06894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001015 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.077936e-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 20 20 20 24 24 11 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 25 26 1.3742 2.6294 1.5283 1.0982 1.0968 1.5629 1.0947 1.0958 1.5308 1.0978 1.0952 1.5255 1.5496 1.551 1.094 1.0942 1.0966 1.094 1.0925 1.0966 1.101 1.0946 1.4706 1.0155 1.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 11 11 11 14 14 16 8 8 8 21 21 22 20 20 25 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 20 20 20 20 20 20 24 24 24 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 21 22 24 22 24 24 25 26 26 109.3541 108.6366 115.1482 106.6446 110.2254 106.4507 107.9574 109.8811 113.5716 106.5374 109.686 108.9686 109.5371 109.9453 113.457 106.2885 108.753 108.6017 111.2773 110.4904 110.6636 107.0152 109.5951 107.6669 109.4812 109.6837 113.354 107.7442 108.2046 108.21 109.2269 110.3035 113.3312 107.3887 108.0709 108.3266 108.9727 109.3121 111.1884 106.6564 112.9235 107.6323 109.9518 110.5509 106.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 -1 182.1535 -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 21 21 22 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 20 20 20 20 20 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 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 24 24 24 24 24 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 25 26 25 26 25 171.1961 55.3865 -66.95 -72.7734 171.4171 49.0805 46.4674 -69.3421 168.3213 -59.2269 179.9742 63.498 176.5006 55.7016 -60.7745 61.2185 -59.5804 -176.0566 56.1355 -60.3115 177.8601 177.0229 60.576 -61.2525 -66.7045 176.8486 55.0201 -57.4548 58.7542 177.4449 64.7064 -179.0846 -60.3939 179.9707 -63.8203 54.8704 58.362 -59.6649 179.2725 179.6597 61.6328 -59.4298 -62.5944 179.3787 58.3161 -61.6648 56.1433 177.7912 175.2468 -66.9451 54.7029 59.183 176.9911 -61.361 61.7091 179.0616 -61.1464 56.2061 -178.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.426872 0.000000 3.015045 1.528291 0.000000 3.360872 1.098230 2.157372 0.000000 2.660126 1.096783 2.147071 1.760418 0.000000 2.602670 2.136711 1.094661 3.043412 2.536798 0.000000 3.493346 2.162250 1.095753 2.460112 3.054279 1.755506 0.000000 4.349694 2.559313 1.530789 2.859342 2.709843 2.161149 2.152777 0.000000 4.959117 2.777203 2.161589 2.638670 2.969147 3.065986 2.525301 1.097802 0.000000 4.411225 2.814499 2.164822 3.252359 2.518584 2.499339 3.061710 1.095162 1.754696 0.000000 1.374159 1.562907 2.609301 2.198994 2.148601 2.730784 2.935043 3.965329 4.294530 4.204090 0.000000 2.404217 2.502248 3.913538 2.697698 2.671775 4.161178 4.292217 5.050464 5.170584 5.131122 1.549573 0.000000 2.407926 2.544442 3.116339 2.791361 3.469555 3.318527 2.859556 4.579639 4.812976 5.125191 1.550996 2.503106 0.000000 2.683505 3.492551 4.131725 3.767695 4.291202 4.173162 3.895970 5.623810 5.895191 6.109138 2.172576 2.712220 1.094038 0.000000 2.658221 3.464898 4.755005 3.715856 3.674286 4.853059 5.040070 6.006898 6.192431 6.103755 2.174600 1.094049 2.744726 2.496562 0.000000 2.658468 2.838943 2.833627 3.222980 3.825676 2.883711 2.344689 4.314002 4.681636 4.978163 2.185232 3.466035 1.092548 1.762105 3.732317 0.000000 2.671087 2.733992 4.175392 3.030738 2.440388 4.362911 4.785383 5.098772 5.247216 4.945951 2.177298 1.094188 3.463650 3.722151 1.767446 4.319010 0.000000 3.369956 2.786740 3.430654 2.586792 3.772121 3.926382 3.013377 4.723141 4.708474 5.369868 2.226074 2.792610 1.096623 1.773079 3.148605 1.774738 3.797746 0.000000 3.367469 2.770949 4.222031 2.507312 3.049648 4.710712 4.465469 5.233140 5.123676 5.411834 2.225068 1.096602 2.767960 3.065296 1.774571 3.794168 1.774744 2.608202 0.000000 5.364403 3.923784 2.555266 4.246658 4.164568 2.813733 2.755069 1.525452 2.146843 2.142942 5.159218 6.408948 5.533340 6.551004 7.294695 4.999740 6.523229 5.710886 6.629075 0.000000 5.637767 4.190621 2.774310 4.378298 4.679004 3.138516 2.519481 2.152053 2.498209 3.050910 5.311611 6.620117 5.371521 6.384277 7.457862 4.726226 6.904503 5.441983 6.753933 1.101014 0.000000 5.173126 4.222505 2.787164 4.779346 4.409660 2.600542 3.071408 2.151673 3.051987 2.490321 5.249129 6.597192 5.667116 6.597065 7.393673 5.036688 6.683461 6.036611 6.982390 1.094637 1.761069 0.000000 2.629354 4.813063 4.946739 5.858008 4.726105 4.061826 5.497359 6.014918 6.890152 5.821597 4.002674 4.736462 4.791943 4.743083 4.648111 4.728461 4.667866 5.855426 5.808179 6.662431 7.087018 6.062746 0.000000 6.629013 5.031366 3.848176 5.230093 5.067217 4.150379 4.133720 2.472079 2.712921 2.666430 6.403316 7.518241 6.890381 7.931074 8.471951 6.428017 7.502045 6.990391 7.671856 1.470567 2.153160 2.082307 7.820605 0.000000 7.032630 5.155704 4.130740 5.140590 5.219419 4.658544 4.333834 2.693818 2.505395 2.982257 6.616917 7.616520 7.054155 8.130529 8.618221 6.676589 7.619810 6.999340 7.626502 2.052523 2.459548 2.933766 8.478458 1.015461 0.000000 7.355445 5.898397 4.602996 6.122140 5.996658 4.795584 4.754950 3.359095 3.637555 3.609829 7.198660 8.393549 7.576827 8.597164 9.312740 7.005793 8.420492 7.694881 8.568586 2.059069 2.438651 2.386572 8.383481 1.014684 1.627042 0.000000 0.8066679 0.2716550 0.2152115 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= 302 302 302 302 302 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -426.708573051126 -426.708573051 1 4.100465690152e+02 -2.066966703096e+03 6.911626700961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073551447 LenY= 1073457981 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. 8442 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=954622320. FoFCou: FMM=F IPFlag= 8 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1073741824 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 1.28D-12 1.23D-08 XBig12= 9.32D+01 1.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.28D-12 1.23D-08 XBig12= 4.31D+00 3.64D-01. 78 vectors produced by pass 2 Test12= 1.28D-12 1.23D-08 XBig12= 4.66D-02 5.25D-02. 78 vectors produced by pass 3 Test12= 1.28D-12 1.23D-08 XBig12= 2.41D-04 1.87D-03. 76 vectors produced by pass 4 Test12= 1.28D-12 1.23D-08 XBig12= 4.12D-07 9.02D-05. 22 vectors produced by pass 5 Test12= 1.28D-12 1.23D-08 XBig12= 4.25D-10 3.57D-06. 3 vectors produced by pass 6 Test12= 1.28D-12 1.23D-08 XBig12= 5.03D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 413 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.056 3.016 133.541 -2.602 1.870 156.891 169.946 0.937 163.664 7.124 2.917 176.007 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT6595.500S Thu Jun 20 11:12:18 2024 -10.13318 -10.12056 -10.11453 -10.11429 -1.02588 -0.87911 -0.86935 -0.76271 -0.71092 -0.67090 -0.64413 -0.59664 -0.55960 -0.50786 -0.50457 -0.50450 -0.47701 -0.46805 -0.45336 -0.42827 -0.40643 -0.40103 -0.38393 -0.37877 -0.35475 -0.34845 -0.33620 -0.33056 -0.31630 -0.30555 -0.28718 -0.28580 -0.28240 -0.23239 -0.16295 -0.16224 -0.02644 -0.00155 0.00055 0.00068 0.01808 0.02002 0.02015 0.03214 0.04320 0.04522 0.05183 0.05621 0.05677 0.06883 0.08300 0.09410 0.09969 0.11136 0.12066 0.13126 0.13807 0.14340 0.14950 0.15081 0.15477 0.16236 0.16923 0.17595 0.18017 0.18188 0.18332 0.19197 0.19518 0.20041 0.20286 0.20552 0.21079 0.22200 0.23787 0.24439 0.24546 0.27065 0.27679 0.29348 0.29508 0.30105 0.30583 0.31133 0.31884 0.32765 0.33246 0.35157 0.36393 0.38032 0.38582 0.39898 0.40795 0.41560 0.42143 0.42479 0.43617 0.43937 0.45595 0.46427 0.47263 0.47491 0.47851 0.48831 0.49129 0.49875 0.50244 0.50334 0.51097 0.51701 0.51872 0.52967 0.53338 0.54509 0.55023 0.55338 0.56333 0.57268 0.57823 0.59311 0.61883 0.62478 0.64583 0.65826 0.68646 0.71078 0.71209 0.73585 0.74685 0.77330 0.80951 0.83361 0.92477 1.02113 1.16406 1.18352 1.21520 1.23690 1.26228 1.27170 1.30561 1.31528 1.32119 1.32434 1.32874 1.33433 1.34712 1.34849 1.36995 1.38485 1.39545 1.40294 1.41025 1.43036 1.44384 1.47045 1.48206 1.49738 1.50150 1.50642 1.51616 1.52848 1.54254 1.56794 1.57651 1.59118 1.60332 1.61791 1.64854 1.65890 1.66522 1.67788 1.69422 1.70382 1.71637 1.74520 1.75034 1.75677 1.76219 1.77821 1.79696 1.81797 1.84215 1.84397 1.84733 1.85536 1.85768 1.86756 1.87751 1.88718 1.91466 1.91497 1.92222 1.94025 1.94237 1.99065 2.00208 2.00631 2.02445 2.06058 2.10511 2.12772 2.14397 2.14639 2.15917 2.18790 2.20106 2.20826 2.22058 2.24591 2.25826 2.31473 2.32744 2.33805 2.37483 2.38307 2.40105 2.42738 2.44711 2.45691 2.46513 2.49257 2.52356 2.54330 2.55112 2.57345 2.58845 2.59901 2.62148 2.63282 2.65373 2.66812 2.67494 2.69337 2.69750 2.70432 2.71484 2.73244 2.73586 2.74468 2.75649 2.75832 2.77064 2.78298 2.82841 2.84049 2.85857 2.86425 2.89021 2.92151 2.92780 2.93678 2.96349 3.02237 3.07022 3.14552 3.16896 3.17226 3.20981 3.21325 3.25669 3.30776 3.35404 3.36911 3.38252 3.39263 3.42273 3.43374 3.44321 3.45247 3.47036 3.49013 3.52049 3.54566 3.56625 3.58922 3.83324 3.96473 4.25661 19.63799 21.96219 22.06567 22.11126 22.13051 22.15202 22.17332 22.21847 31.73594 43.82994 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 H H H H C H H Cs N H H -0.681770 -0.198704 -0.248110 0.079677 0.076192 0.089782 0.097977 -0.196611 0.092397 0.105807 0.262483 -0.395944 -0.427967 0.099644 0.099237 0.108845 0.094764 0.082191 0.081922 -0.191190 0.098967 0.104260 0.802682 -0.442745 0.202608 0.203604 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 20 23 24 O C C C C C C C Cs N -0.681770 -0.042836 -0.060351 0.001593 0.262483 -0.120021 -0.137286 0.012038 0.802682 -0.036532 0.00000 2.00263266e+00 9.06573650e-01 3.31073312e+00 1.52055705e+02 3.01648215e+00 1.33540749e+02 -2.60216824e+00 1.86957702e+00 1.56891214e+02 0.0000 0.0005 0.0007 4.6630 7.5110 13.5569 19.2205 47.0091 66.6611 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 19.1636 46.9541 66.6524 71.7386 96.5145 127.3858 141.9261 158.8768 218.0932 243.2251 262.3203 269.6512 284.9798 347.5334 379.5973 445.0181 462.6779 495.4459 560.2566 744.4349 758.8947 790.6346 848.0718 871.5865 879.6282 940.0816 971.3402 985.8300 1007.3715 1034.3021 1060.9627 1068.5484 1086.3229 1142.2025 1171.5984 1204.8813 1220.1209 1247.5658 1271.6487 1310.9715 1323.4119 1332.6379 1351.6435 1370.0610 1382.2395 1390.5383 1426.3250 1468.3946 1478.2148 1483.4289 1486.3633 1489.5020 1500.3225 1503.8325 1520.6460 1648.8675 2944.6773 2980.6061 2993.2213 2994.2350 3003.6941 3006.8800 3017.5457 3029.6597 3038.4433 3054.2502 3058.5344 3063.1311 3071.5797 3082.3938 3478.4256 3554.9817 6.8587 2.0523 3.7589 2.6425 3.0987 3.5297 2.1227 3.1810 2.2671 1.0532 1.4086 2.0044 1.3007 2.4507 2.9051 2.5516 3.1807 3.0136 3.1077 1.1753 2.6484 1.2617 1.3730 1.6387 1.6028 1.4156 2.3535 1.4323 2.2672 2.7164 2.3302 2.0554 1.8345 1.5045 2.3428 2.3300 2.9287 1.4713 1.4049 1.2859 1.0561 1.1756 1.3831 1.2631 1.4523 1.2964 1.4593 1.0803 1.0569 1.0550 1.0778 1.0553 1.0526 1.0925 1.0929 1.0874 1.0733 1.0583 1.0411 1.0615 1.0422 1.0690 1.0890 1.0826 1.0971 1.0977 1.1024 1.0982 1.1017 1.0994 1.0497 1.0928 0.0015 0.0027 0.0098 0.0080 0.0170 0.0337 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