Gaussian 16 GINC-G8NODEN8 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) 258.99715000000003 0 1 AuxInfo=1/0/N:12,13,8,3,20,2,23,11,24,1;25/E:(1,2);/CRV:7.2,9.1,10-1;/rA:25nOCCHHHHCHHCCCHHHHHHCHHC2N1Cs/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s20;s23;s1;/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;2.6928,-.0705,-6.3493;3.4337,-.5243,-7.1056;.253,.5804,.7848;/R:/0/N:12,13,8,3,20,2,23,11,25,24,1/E:(1,2)/CRV:7.2,10.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191754.1.iqtc04.q/Gau-31064.inp" -scrdir="/scratch/3191754.1.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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 1 1 12 1 1 12 14 133 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 12.0000000 14.0030740 132.9054290 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 2 0 -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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 23 11 25 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 23 24 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 1.4571 1.1519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 23 22 23 23 109.7679 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 11 20 11 20 1 23 1 23 25 24 25 24 6 10 6 10 -1 -1 -2 -2 175.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2002 169.3269 179.6373 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 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 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 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 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 23 21 22 23 21 22 23 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 171.0212 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00232 0.00241 0.00267 0.00404 0.00425 0.01190 0.01907 0.03502 0.03555 0.03596 0.04754 0.04761 0.04817 0.04871 0.04976 0.05178 0.05218 0.05246 0.05370 0.05655 0.05663 0.05730 0.05840 0.06924 0.07323 0.08202 0.08506 0.08678 0.12079 0.12239 0.12625 0.15193 0.15818 0.15999 0.16002 0.16004 0.16073 0.16087 0.16554 0.17268 0.17553 0.21449 0.21791 0.22316 0.23224 0.24624 0.27978 0.28526 0.29017 0.29973 0.30031 0.33964 0.34132 0.34264 0.34392 0.34399 0.34403 0.34445 0.34455 0.34474 0.34491 0.34536 0.34624 0.34711 0.34903 0.37316 0.39391 1.33283 -4.21526462e-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 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 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 2.59574 4.98488 2.88644 2.07429 2.07217 2.95497 2.06840 2.07035 2.88995 2.06673 2.06651 2.91231 2.92797 2.93085 2.06740 2.06764 2.07195 2.06718 2.06475 2.07202 2.06665 2.06711 2.75459 2.17700 1.91132 1.89692 2.00161 1.86352 1.92670 1.85791 1.88361 1.92140 1.97508 1.86327 1.91680 1.90042 1.92636 1.91820 1.95197 1.86162 1.90034 1.90295 1.94108 1.92995 1.93317 1.86598 1.91162 1.87985 1.91058 1.91479 1.97857 1.88068 1.88784 1.88872 1.90625 1.92612 1.97795 1.87334 1.88573 1.89121 1.92608 1.92457 1.97571 1.86488 1.88548 1.88312 3.27302 3.12699 3.15980 3.13832 2.97650 0.94906 -1.18192 -1.27695 2.97880 0.84782 0.79957 -1.22786 2.92434 -1.02760 -3.13605 1.11500 3.08679 0.97834 -1.05379 1.07067 -1.03778 -3.06991 1.00019 -1.04833 3.11869 3.10623 1.05770 -1.05846 -1.14247 3.09219 0.97603 -1.06224 0.99401 3.10541 1.07122 3.12746 -1.04432 3.09600 -1.13095 0.98045 1.02356 -1.03675 3.13293 3.13908 1.07877 -1.03474 -1.09100 3.13188 1.01836 -1.07906 0.97642 3.10095 3.05683 -1.17088 0.95366 1.03349 3.08897 -1.06968 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00027 0.00005 -0.00004 0.00000 -0.00036 -0.00038 -0.00037 -0.00034 -0.00035 -0.00035 -0.00034 -0.00036 -0.00035 0.00002 0.00001 -0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00016 -0.00016 -0.00016 -0.00019 -0.00019 -0.00019 -0.00017 -0.00016 -0.00016 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00040 -0.00024 0.00006 0.00001 -0.00002 -0.00003 -0.00002 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00003 0.00001 0.00002 0.00007 0.00005 0.00006 -0.00006 -0.00007 -0.00005 -0.00008 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00013 -0.00020 0.00002 0.00001 -0.00038 -0.00040 -0.00039 -0.00040 -0.00043 -0.00041 -0.00040 -0.00042 -0.00041 0.00002 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00014 -0.00013 -0.00014 -0.00018 -0.00016 -0.00017 -0.00014 -0.00012 -0.00013 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 0.00003 0.00001 0.00002 0.00003 0.00000 0.00002 0.00006 0.00004 0.00005 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 2.59576 4.98490 2.88645 2.07429 2.07217 2.95497 2.06840 2.07035 2.88995 2.06673 2.06651 2.91231 2.92794 2.93082 2.06741 2.06764 2.07196 2.06719 2.06475 2.07204 2.06665 2.06711 2.75459 2.17700 1.91133 1.89692 2.00162 1.86350 1.92670 1.85791 1.88358 1.92140 1.97507 1.86330 1.91681 1.90041 1.92635 1.91819 1.95199 1.86162 1.90034 1.90295 1.94109 1.92995 1.93315 1.86597 1.91164 1.87986 1.91061 1.91480 1.97857 1.88068 1.88782 1.88871 1.90625 1.92612 1.97799 1.87334 1.88570 1.89119 1.92608 1.92457 1.97573 1.86488 1.88546 1.88311 3.27289 3.12679 3.15982 3.13833 2.97611 0.94866 -1.18231 -1.27735 2.97838 0.84741 0.79917 -1.22828 2.92393 -1.02758 -3.13601 1.11502 3.08679 0.97835 -1.05381 1.07069 -1.03775 -3.06991 1.00005 -1.04846 3.11855 3.10605 1.05754 -1.05863 -1.14260 3.09207 0.97590 -1.06232 0.99393 3.10534 1.07113 3.12738 -1.04440 3.09591 -1.13104 0.98037 1.02360 -1.03674 3.13295 3.13911 1.07877 -1.03472 -1.09094 3.13191 1.01841 -1.07910 0.97638 3.10092 3.05678 -1.17092 0.95362 1.03343 3.08891 -1.06973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001215 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.934817e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 23 11 25 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 23 24 1.3736 2.6379 1.5274 1.0977 1.0965 1.5637 1.0946 1.0956 1.5293 1.0937 1.0935 1.5411 1.5494 1.5509 1.094 1.0941 1.0964 1.0939 1.0926 1.0965 1.0936 1.0939 1.4577 1.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 23 22 23 23 109.5106 108.6856 114.6839 106.7717 110.3916 106.4502 107.9228 110.0879 113.1635 106.7573 109.8246 108.8861 110.3724 109.9047 111.8396 106.6628 108.8817 109.031 111.2158 110.5782 110.7626 106.9126 109.5275 107.7075 109.4681 109.7092 113.364 107.7549 108.1653 108.2159 109.2199 110.3584 113.3279 107.3346 108.0442 108.3582 110.3565 110.2696 113.1999 106.8495 108.0301 107.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 11 20 11 1 23 1 25 24 25 6 10 6 -1 -1 -2 187.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1633 181.0431 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 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 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 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 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 23 21 22 23 21 22 23 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 170.5406 54.3772 -67.719 -73.1636 170.6729 48.5768 45.8122 -70.3512 167.5526 -58.8771 -179.6822 63.885 176.8599 56.0548 -60.378 61.3447 -59.4603 -175.8931 57.3069 -60.0651 178.6879 177.9739 60.6018 -60.6451 -65.4586 177.1694 55.9224 -60.8616 56.9523 177.9266 61.3765 179.1905 -59.8353 177.3875 -64.7986 56.1756 58.6458 -59.4012 179.5034 179.856 61.8089 -59.2865 -62.5096 179.4433 58.348 -61.8256 55.9447 177.6716 175.1434 -67.0863 54.6406 59.2145 176.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 1 4 5 6 7 9 10 14 15 16 17 18 19 21 22 TZVP 25 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 6 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 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 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 25 25 25 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 0 258.99715000000003 AuxInfo=1/0/N:12,13,8,3,20,2,23,11,24,1;25/E:(1,2);/CRV:7.2,9.1,10-1;/rA:25nOCCHHHHCHHCCCHHHHHHCHHC2N1Cs/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s20;s23;s1;/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;2.6928,-.0705,-6.3493;3.4337,-.5243,-7.1056;.253,.5804,.7848;/R:/0/N:12,13,8,3,20,2,23,11,25,24,1/E:(1,2)/CRV:7.2,10.1 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 6.568956 5.052525 3.837855 5.284070 5.111960 4.101795 4.102157 2.503182 2.746124 2.740732 6.383837 7.545329 6.842390 7.860849 8.471751 6.326608 7.548767 6.989877 7.726974 1.457117 2.075606 2.074771 0.000000 7.629205 6.045855 4.927401 6.205515 6.005421 5.210837 5.214384 3.507137 3.569668 3.562958 7.435555 8.521167 7.944239 8.975176 9.482119 7.460128 8.453907 8.046300 8.660867 2.608897 3.129587 3.127981 1.151850 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 7.567801 8.578780 0.000000 0.6743896 0.2340752 0.1827650 -10.16650 -10.14651 -10.12834 -10.12102 -10.11577 -1.03245 -0.91022 -0.87380 -0.80860 -0.74350 -0.70431 -0.65037 -0.64198 -0.57617 -0.51295 -0.51107 -0.51087 -0.50315 -0.48393 -0.47739 -0.42867 -0.42687 -0.40059 -0.39203 -0.39180 -0.36974 -0.36034 -0.35772 -0.34460 -0.33449 -0.32712 -0.32484 -0.31778 -0.29552 -0.29181 -0.28341 -0.16427 -0.16204 -0.03079 -0.00473 -0.00154 -0.00070 0.01398 0.01736 0.01792 0.02705 0.03103 0.03470 0.03975 0.04100 0.04866 0.05213 0.06435 0.06649 0.08403 0.08838 0.10046 0.11773 0.11956 0.13318 0.13450 0.14191 0.14520 0.15165 0.15579 0.16195 0.16944 0.17148 0.17753 0.17832 0.18744 0.18972 0.19268 0.19643 0.20097 0.20819 0.21119 0.23066 0.23692 0.23909 0.26066 0.26468 0.27317 0.28310 0.28818 0.29078 0.29453 0.30296 0.30904 0.31892 0.33432 0.34959 0.35998 0.37135 0.38382 0.38726 0.39804 0.40620 0.41653 0.42060 0.42959 0.43530 0.44732 0.45629 0.46433 0.46612 0.47487 0.48033 0.48650 0.49023 0.49088 0.49962 0.50367 0.50906 0.51713 0.52128 0.53370 0.53571 0.54926 0.55258 0.55902 0.56482 0.57754 0.59010 0.61133 0.62473 0.64857 0.65515 0.68078 0.69476 0.70990 0.71692 0.73695 0.78596 0.80253 0.80851 0.90469 0.92225 1.01926 1.14087 1.16888 1.20561 1.22786 1.24339 1.25392 1.29601 1.30244 1.31171 1.31667 1.32738 1.33501 1.33990 1.34809 1.36873 1.37852 1.39647 1.40299 1.42022 1.42962 1.44002 1.45931 1.48282 1.48557 1.49867 1.50210 1.51297 1.51358 1.52602 1.53540 1.54484 1.56670 1.57919 1.58612 1.59880 1.60871 1.61404 1.64397 1.64669 1.65325 1.66716 1.68491 1.71959 1.73264 1.74027 1.75332 1.75884 1.76392 1.79445 1.80320 1.80760 1.83148 1.83943 1.84485 1.84846 1.85688 1.86148 1.86992 1.89211 1.89825 1.90870 1.92211 1.96650 2.01298 2.03983 2.05541 2.10173 2.12398 2.12711 2.13403 2.14955 2.16689 2.18693 2.19808 2.20841 2.21983 2.24295 2.24539 2.25338 2.27420 2.28652 2.29313 2.30818 2.33434 2.34463 2.36455 2.38601 2.39037 2.42417 2.44914 2.45973 2.47103 2.48734 2.53398 2.54779 2.56158 2.57510 2.59394 2.61839 2.63063 2.63498 2.63609 2.66566 2.69488 2.70494 2.70771 2.71338 2.73416 2.73437 2.75309 2.76295 2.77276 2.81753 2.83094 2.86078 2.86559 2.89101 2.91541 2.96333 3.00046 3.05046 3.12117 3.13130 3.13558 3.14277 3.15140 3.19238 3.21618 3.25390 3.33498 3.35005 3.36340 3.37652 3.40232 3.41564 3.42707 3.43281 3.44638 3.48250 3.51216 3.52884 3.55755 3.58015 3.67449 3.96232 4.22971 19.61877 21.88701 22.04500 22.08154 22.13000 22.15424 22.16299 22.21452 22.29269 31.81036 43.82419 2.9828 4.5732 11.8689 13.0645 -111.4976 -84.5307 -133.8656 4.0185 23.7815 -10.1301 -1.5329 25.4339 -23.9010 4.0185 23.7815 -10.1301 47.6515 14.8101 1139.5244 36.2553 24.4698 391.3476 -209.7938 82.9708 246.3799 -34.0233 -2623.4959 -418.6499 -10772.3549 -21.9268 824.9539 -63.5653 -173.0131 2289.5791 -707.5145 -480.6371 -2673.4599 -1322.3460 -172.1431 109.4292 224.2586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.99715000000003 AuxInfo=1/0/N:12,13,8,3,20,2,23,11,24,1;25/E:(1,2);/CRV:7.2,9.1,10-1;/rA:25nOCCHHHHCHHCCCHHHHHHCHHC2N1Cs/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s20;s23;s1;/rC:-1.3842,-.0578,-1.202;-1.4104,-.7784,-3.5185;-.3015,.1586,-3.9935;-2.0914,-.9927,-4.3523;-.9605,-1.734,-3.2238;.2593,.4899,-3.1138;-.736,1.056,-4.4475;.6483,-.4943,-4.9986;.0918,-.861,-5.8657;1.1302,-1.3645,-4.5444;-2.2123,-.2652,-2.2781;-3.2731,-1.3455,-1.9487;-2.9661,1.0379,-2.6511;-3.5929,1.3449,-1.8088;-3.8592,-1.0284,-1.0811;-2.2563,1.8467,-2.8405;-2.7751,-2.2847,-1.6898;-3.61,.93,-3.532;-3.9655,-1.5414,-2.7759;1.7345,.4866,-5.4815;1.277,1.3448,-5.9816;2.2968,.879,-4.6292;2.6858,-.1193,-6.405;3.4317,-.6136,-7.1305;-.0531,.21,1.0596;/R:/0/N:12,13,8,3,20,2,23,11,25,24,1/E:(1,2)/CRV:7.2,10.1 0.000000 2.426217 0.000000 3.001914 1.527437 0.000000 3.361365 1.097666 2.158206 0.000000 2.660306 1.096545 2.146780 1.761228 0.000000 2.579965 2.135436 1.094551 3.042623 2.538837 0.000000 3.491977 2.163997 1.095582 2.458343 3.054868 1.757791 0.000000 4.328514 2.551368 1.529293 2.858710 2.697253 2.161516 2.150279 0.000000 4.957197 2.787872 2.167796 2.659664 2.974726 3.070094 2.524179 1.093668 0.000000 4.381970 2.801849 2.161787 3.248670 2.500306 2.498744 3.058014 1.093550 1.754375 0.000000 1.373604 1.563701 2.602522 2.201398 2.149116 2.716126 2.937896 3.954321 4.305145 4.185307 0.000000 2.404911 2.501102 3.908094 2.701469 2.669201 4.147707 4.295062 5.040184 5.186447 5.111405 1.549415 0.000000 2.408863 2.543986 3.110505 2.789746 3.468999 3.304210 2.863694 4.574132 4.825977 5.112355 1.550939 2.503580 0.000000 2.685915 3.492221 4.124764 3.766800 4.290919 4.156207 3.899760 5.616584 5.907751 6.093676 2.172338 2.712985 1.093906 0.000000 2.661220 3.464149 4.748441 3.718487 3.673061 4.837237 5.042951 5.995799 6.207268 6.082863 2.174274 1.094023 2.744408 2.496605 0.000000 2.659348 2.840167 2.828467 3.221005 3.827203 2.871250 2.349216 4.309820 4.690058 4.968278 2.185932 3.466820 1.092621 1.761445 3.732359 0.000000 2.670584 2.734198 4.170781 3.037385 2.439109 4.351311 4.787839 5.086628 5.261565 4.924117 2.177455 1.094149 3.464136 3.722561 1.767513 4.319921 0.000000 3.370275 2.785214 3.428403 2.583808 3.769881 3.916627 3.018871 4.723655 4.728292 5.362790 2.225864 2.792555 1.096468 1.772547 3.147147 1.775026 3.798098 0.000000 3.367734 2.768117 4.218674 2.509657 3.044315 4.699923 4.468815 5.227272 5.145009 5.396781 2.224918 1.096431 2.768929 3.066758 1.773971 3.795309 1.774640 2.608835 0.000000 5.323277 3.917105 2.543095 4.254521 4.158299 2.789664 2.738095 1.541126 2.159184 2.161019 5.138516 6.396310 5.514659 6.527455 7.276549 4.975124 6.511069 5.706226 6.627465 0.000000 5.647477 4.218575 2.802030 4.411828 4.700086 3.160819 2.547369 2.177994 2.506668 3.070442 5.336945 6.648632 5.402827 6.413156 7.485110 4.754239 6.929095 5.482225 6.788956 1.093624 0.000000 5.115986 4.209933 2.770271 4.778704 4.406018 2.568890 3.043412 2.177073 3.068940 2.530113 5.212366 6.569357 5.624641 6.546827 7.356840 4.986677 6.661345 6.008033 6.964873 1.093865 1.756718 0.000000 6.606058 5.054148 3.849247 5.272363 5.101243 4.134078 4.113657 2.503954 2.751351 2.726220 6.406529 7.541189 6.882962 7.917805 8.485678 6.402760 7.532828 6.999432 7.709241 1.457665 2.075482 2.073932 0.000000 7.658318 6.043119 4.937056 6.194112 5.984098 5.235995 5.230358 3.508081 3.579999 3.542455 7.451321 8.505328 7.982818 9.027887 9.482864 7.537330 8.421337 8.057166 8.633805 2.609611 3.130217 3.126071 1.152017 0.000000 2.637885 4.876342 5.059445 5.906781 4.790660 4.194451 5.613378 6.139181 7.009104 5.940025 4.003550 4.673120 4.789594 4.695346 4.539014 4.769040 4.603548 5.852597 5.752058 6.786615 7.255038 6.191286 7.957994 8.938680 0.000000 0.7506236 0.2125205 0.1740428 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= 308 308 308 308 308 MxSgAt= 25 MxSgA2= 25. 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= 308 308 308 308 308 MxSgAt= 25 MxSgA2= 25. 1 1.17352537e+00 1.79921828e+00 4.66958195e+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 8 6 6 1 1 1 1 6 1 1 6 6 6 1 1 1 1 1 1 6 1 1 6 7 55 -0.001901298 0.008171791 -0.005809028 -0.002088271 0.000703226 -0.001594603 0.000142884 -0.001035570 -0.000596760 0.000298922 -0.000350692 -0.001825959 -0.000209556 -0.000305841 0.000106778 -0.000363109 -0.000053773 0.001373037 -0.000166073 0.000546130 -0.000752963 -0.000039584 0.000785811 -0.000338202 0.000300208 0.000011719 -0.000010373 0.000083102 -0.000251822 -0.000221683 0.012828558 -0.004986799 0.019134113 -0.003045641 -0.000406146 -0.004261143 0.000827207 0.000178584 -0.000385969 -0.001069169 -0.000018327 0.000842768 -0.000283353 0.000118125 0.000046872 0.000377026 0.000289443 -0.000019860 0.000215680 -0.000160804 -0.000288335 -0.001065765 0.000828518 -0.000672729 -0.002529648 -0.001645554 -0.000450737 0.000054771 -0.000808209 -0.001043895 0.000033718 -0.000055487 -0.000116087 0.000510562 0.000321812 0.000143808 0.000184725 0.000240532 -0.000077708 0.000253367 -0.000150652 -0.000161520 -0.003349260 -0.001966015 -0.003019824 0.019134113 0.003151788 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -463.616346616808 -463.616348040508 -0.000001423699 -463.616348054748 -0.000000014240 -463.616348054975 -0.000000000227 -463.616348055475 -0.000000000500 -463.616348055548 -0.000000000073 -463.616348055558 -0.000000000010 -463.616348056 7 4.468066910309e+02 -2.221955019850e+03 7.375475411991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 40622076 LenY= 40523666 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. (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT7732.800S Thu Jun 20 10:38:35 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 O C C H H H H C H H C C C H H H H H H C H H C N Cs -0.696409 -0.186248 -0.236078 0.084532 0.083324 0.087791 0.106829 -0.253529 0.129627 0.132059 0.254141 -0.379963 -0.435556 0.106667 0.101279 0.106903 0.099689 0.088220 0.076320 -0.269388 0.169463 0.158546 0.027247 -0.163768 0.808301 -0.00000 -10.16932 -10.14557 -10.12853 -10.11937 -10.11903 -1.02998 -0.90910 -0.88484 -0.80664 -0.74307 -0.70378 -0.64911 -0.64057 -0.57461 -0.51410 -0.50866 -0.50852 -0.50194 -0.48168 -0.47474 -0.42750 -0.42577 -0.39917 -0.39215 -0.39072 -0.36901 -0.35975 -0.35787 -0.34314 -0.33375 -0.32607 -0.32361 -0.31733 -0.29492 -0.29281 -0.28939 -0.16860 -0.16743 -0.02959 -0.00382 -0.00102 -0.00096 0.01551 0.01787 0.01811 0.02718 0.03289 0.03566 0.04138 0.04213 0.04789 0.05267 0.06465 0.06529 0.08345 0.08805 0.10149 0.11712 0.11826 0.13198 0.13723 0.14392 0.14600 0.15180 0.15887 0.16432 0.16667 0.17331 0.17658 0.17869 0.18712 0.19156 0.19407 0.19839 0.20019 0.20885 0.21142 0.23102 0.23808 0.24063 0.26160 0.26373 0.27354 0.28394 0.28730 0.29284 0.29408 0.29817 0.30854 0.32080 0.32785 0.34887 0.35573 0.37138 0.38280 0.38408 0.39936 0.40435 0.41269 0.41854 0.43026 0.43617 0.44673 0.45571 0.46264 0.46678 0.47104 0.48279 0.48725 0.49083 0.49138 0.49923 0.50258 0.50878 0.51757 0.52111 0.53350 0.53776 0.54549 0.55088 0.55557 0.55899 0.57487 0.58575 0.61276 0.62057 0.65122 0.65295 0.68449 0.69637 0.70869 0.71740 0.73764 0.77745 0.80523 0.81770 0.90455 0.92102 1.01698 1.14358 1.16704 1.20511 1.22916 1.24626 1.25609 1.29948 1.30236 1.31149 1.31918 1.32756 1.33443 1.34260 1.34597 1.36770 1.37847 1.39282 1.40280 1.41849 1.43040 1.43719 1.45853 1.48179 1.48479 1.49793 1.50102 1.51395 1.51515 1.52700 1.53320 1.54568 1.56700 1.57681 1.58710 1.59937 1.60822 1.61676 1.64361 1.64600 1.65387 1.66417 1.68498 1.71794 1.73248 1.73610 1.74886 1.75638 1.76173 1.79412 1.79995 1.80826 1.83014 1.83836 1.84338 1.84539 1.85676 1.86152 1.86644 1.89024 1.89872 1.90201 1.92180 1.96459 1.99795 2.02556 2.05479 2.09925 2.12776 2.12846 2.14005 2.14878 2.16521 2.18841 2.19428 2.20604 2.21390 2.23742 2.24322 2.25191 2.27471 2.28829 2.29104 2.30905 2.32858 2.33806 2.36362 2.38554 2.39352 2.41960 2.44840 2.45803 2.47265 2.48787 2.52526 2.54749 2.55886 2.57313 2.59016 2.61578 2.62484 2.62990 2.63829 2.66121 2.68842 2.70148 2.70654 2.70732 2.72736 2.73380 2.74717 2.75559 2.76747 2.81966 2.83202 2.85267 2.85912 2.88662 2.92595 2.94596 3.02396 3.04518 3.12167 3.13267 3.13696 3.15360 3.16908 3.19533 3.21543 3.24872 3.33042 3.35083 3.36130 3.37650 3.40364 3.41920 3.42357 3.43299 3.44295 3.48005 3.51192 3.52653 3.54565 3.57129 3.66775 3.96208 4.25267 19.63306 21.88610 22.04158 22.10581 22.12398 22.14672 22.16781 22.21178 22.29173 31.81028 43.82639 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 O C C H H H H C H H C C C H H H H H H C H H C N Cs -0.681384 -0.202332 -0.232421 0.086831 0.080262 0.096027 0.105095 -0.249376 0.127573 0.129572 0.258667 -0.398670 -0.428153 0.102072 0.100673 0.108676 0.096083 0.084740 0.084723 -0.268895 0.169260 0.161197 0.027133 -0.165263 0.807910 -0.00000 6.84263417e-01 1.11568282e+00 5.04918442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7392 2.8358 12.8337 13.2579 -111.6829 -85.9598 -131.5466 4.8729 22.6420 -11.8955 -1.9531 23.7700 -21.8169 4.8729 22.6420 -11.8955 61.5680 30.5864 1123.4501 39.9630 30.8763 387.6933 -205.8572 97.9558 243.7831 -40.1448 -2594.8496 -390.2377 -10857.6299 19.5762 856.5892 -35.3823 -164.7523 2319.4913 -773.0298 -474.0316 -2690.5973 -1350.5226 -181.7134 126.0446 272.3168 0 -463.6163481 5.992E-9 4.589E-6 -1.4521114,17.6724172,-16.2203058,3.6228532,16.83377,-8.8439966 C01 [X(C8H14Cs1N1O1)] 0.6842634 1.1156828 5.0491844 -0.000000935 0.000004511 0.000004458 -0.000006196 0.000002466 0.000009848 0.000006298 0.000003450 -0.000001548 -0.000001510 -0.000002125 -0.000001195 0.000000083 -0.000000340 -0.000001199 -0.000002689 -0.000001177 -0.000000601 0.000000982 -0.000003192 -0.000002749 0.000000444 0.000000972 0.000001766 -0.000001855 -0.000001803 0.000001193 -0.000000246 -0.000001738 0.000001018 -0.000005040 -0.000000965 -0.000012493 0.000012729 0.000012658 0.000003810 0.000011065 -0.000009498 0.000007081 -0.000002072 0.000001952 -0.000001536 -0.000004430 0.000001482 0.000001479 -0.000000690 -0.000000270 -0.000001869 -0.000001535 0.000001038 0.000001318 -0.000005056 0.000005938 -0.000004218 -0.000002965 0.000000489 0.000000618 -0.000001093 -0.000011112 0.000002120 0.000001153 -0.000003156 -0.000003474 0.000000604 -0.000001888 -0.000001876 0.000001977 0.000007619 -0.000005529 -0.000001752 -0.000009402 0.000002408 0.000002731 0.000004090 0.000001169 258.99715000000003 AuxInfo=1/0/N:12,13,8,3,20,2,23,11,24,1;25/E:(1,2);/CRV:7.2,9.1,10-1;/rA:25nOCCHHHHCHHCCCHHHHHHCHHC2N1Cs/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s20;s23;s1;/rC:-1.3842,-.0578,-1.202;-1.4104,-.7784,-3.5185;-.3015,.1586,-3.9935;-2.0914,-.9927,-4.3523;-.9605,-1.734,-3.2238;.2593,.4899,-3.1138;-.736,1.056,-4.4475;.6483,-.4943,-4.9986;.0918,-.861,-5.8657;1.1302,-1.3645,-4.5444;-2.2123,-.2652,-2.2781;-3.2731,-1.3455,-1.9487;-2.9661,1.0379,-2.6511;-3.5929,1.3449,-1.8088;-3.8592,-1.0284,-1.0811;-2.2563,1.8467,-2.8405;-2.7751,-2.2847,-1.6898;-3.61,.93,-3.532;-3.9655,-1.5414,-2.7759;1.7345,.4866,-5.4815;1.277,1.3448,-5.9816;2.2968,.879,-4.6292;2.6858,-.1193,-6.405;3.4317,-.6136,-7.1305;-.0531,.21,1.0596;/R:/0/N:12,13,8,3,20,2,23,11,25,24,1/E:(1,2)/CRV:7.2,10.1 Gaussian 16 GINC-G8NODEN8 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 0 258.99715000000003 AuxInfo=1/0/N:12,13,8,3,20,2,23,11,24,1;25/E:(1,2);/CRV:7.2,9.1,10-1;/rA:25nOCCHHHHCHHCCCHHHHHHCHHC2N1Cs/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s20;s23;s1;/rC:-1.3842,-.0578,-1.202;-1.4104,-.7784,-3.5185;-.3015,.1586,-3.9935;-2.0914,-.9927,-4.3523;-.9605,-1.734,-3.2238;.2593,.4899,-3.1138;-.736,1.056,-4.4475;.6483,-.4943,-4.9986;.0918,-.861,-5.8657;1.1302,-1.3645,-4.5444;-2.2123,-.2652,-2.2781;-3.2731,-1.3455,-1.9487;-2.9661,1.0379,-2.6511;-3.5929,1.3449,-1.8088;-3.8592,-1.0284,-1.0811;-2.2563,1.8467,-2.8405;-2.7751,-2.2847,-1.6898;-3.61,.93,-3.532;-3.9655,-1.5414,-2.7759;1.7345,.4866,-5.4815;1.277,1.3448,-5.9816;2.2968,.879,-4.6292;2.6858,-.1193,-6.405;3.4317,-.6136,-7.1305;-.0531,.21,1.0596;/R:/0/N:12,13,8,3,20,2,23,11,25,24,1/E:(1,2)/CRV:7.2,10.1 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 1 1 12 1 1 12 14 133 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 12.0000000 14.0030740 132.9054290 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 2 0 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 3.6000000 4.5500000 0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191754.1.iqtc04.q/Gau-31065.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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 23 11 25 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 23 24 1.3736 2.6379 1.5274 1.0977 1.0965 1.5637 1.0946 1.0956 1.5293 1.0937 1.0935 1.5411 1.5494 1.5509 1.094 1.0941 1.0964 1.0939 1.0926 1.0965 1.0936 1.0939 1.4577 1.152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 23 22 23 23 109.5106 108.6856 114.6839 106.7717 110.3916 106.4502 107.9228 110.0879 113.1635 106.7573 109.8246 108.8861 110.3724 109.9047 111.8396 106.6628 108.8817 109.031 111.2158 110.5782 110.7626 106.9126 109.5275 107.7075 109.4681 109.7092 113.364 107.7549 108.1653 108.2159 109.2199 110.3584 113.3279 107.3346 108.0442 108.3582 110.3565 110.2696 113.1999 106.8495 108.0301 107.8946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 11 20 11 20 1 23 1 23 25 24 25 24 6 10 6 10 -1 -1 -2 -2 187.5304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1633 181.0431 179.8125 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 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 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 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 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 23 21 22 23 21 22 23 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 170.5406 54.3772 -67.719 -73.1636 170.6729 48.5768 45.8122 -70.3512 167.5526 -58.8771 -179.6822 63.885 176.8599 56.0548 -60.378 61.3447 -59.4603 -175.8931 57.3069 -60.0651 178.6879 177.9739 60.6018 -60.6451 -65.4586 177.1694 55.9224 -60.8616 56.9523 177.9266 61.3765 179.1905 -59.8353 177.3875 -64.7986 56.1756 58.6458 -59.4012 179.5034 179.856 61.8089 -59.2865 -62.5096 179.4433 58.348 -61.8256 55.9447 177.6716 175.1434 -67.0863 54.6406 59.2145 176.9848 -61.2883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00211 0.00226 0.00274 0.00362 0.00425 0.01456 0.01864 0.03156 0.03576 0.03776 0.03849 0.03910 0.03999 0.04372 0.04415 0.04508 0.04531 0.04546 0.04628 0.04889 0.04944 0.06205 0.06759 0.07001 0.07043 0.07163 0.07231 0.08542 0.09478 0.11087 0.11480 0.11791 0.12135 0.12444 0.12556 0.13275 0.13608 0.14015 0.15469 0.15714 0.17371 0.17775 0.17929 0.19759 0.22163 0.24303 0.24675 0.25677 0.27168 0.27985 0.30294 0.31787 0.32270 0.32294 0.32406 0.32557 0.32592 0.32674 0.32849 0.32973 0.33117 0.33380 0.33644 0.33741 0.33937 0.34746 0.40247 1.25868 Angle between quadratic step and forces= 73.80 degrees. 1 2 0.00033102 0.00000006 0.00000005 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 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 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 2.59574 4.98488 2.88644 2.07429 2.07217 2.95497 2.06840 2.07035 2.88995 2.06673 2.06651 2.91231 2.92797 2.93085 2.06740 2.06764 2.07195 2.06718 2.06475 2.07202 2.06665 2.06711 2.75459 2.17700 1.91132 1.89692 2.00161 1.86352 1.92670 1.85791 1.88361 1.92140 1.97508 1.86327 1.91680 1.90042 1.92636 1.91820 1.95197 1.86162 1.90034 1.90295 1.94108 1.92995 1.93317 1.86598 1.91162 1.87985 1.91058 1.91479 1.97857 1.88068 1.88784 1.88872 1.90625 1.92612 1.97795 1.87334 1.88573 1.89121 1.92608 1.92457 1.97571 1.86488 1.88548 1.88312 3.27302 3.12699 3.15980 3.13832 2.97650 0.94906 -1.18192 -1.27695 2.97880 0.84782 0.79957 -1.22786 2.92434 -1.02760 -3.13605 1.11500 3.08679 0.97834 -1.05379 1.07067 -1.03778 -3.06991 1.00019 -1.04833 3.11869 3.10623 1.05770 -1.05846 -1.14247 3.09219 0.97603 -1.06224 0.99401 3.10541 1.07122 3.12746 -1.04432 3.09600 -1.13095 0.98045 1.02356 -1.03675 3.13293 3.13908 1.07877 -1.03474 -1.09100 3.13188 1.01836 -1.07906 0.97642 3.10095 3.05683 -1.17088 0.95366 1.03349 3.08897 -1.06968 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00005 0.00002 -0.00000 -0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00007 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00023 -0.00013 0.00006 0.00001 -0.00034 -0.00036 -0.00035 -0.00038 -0.00041 -0.00039 -0.00037 -0.00040 -0.00038 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00000 0.00000 -0.00003 -0.00015 -0.00013 -0.00015 -0.00018 -0.00016 -0.00018 -0.00013 -0.00011 -0.00013 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00007 0.00003 0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00005 0.00002 -0.00000 -0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00007 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00023 -0.00013 0.00006 0.00001 -0.00034 -0.00036 -0.00035 -0.00038 -0.00041 -0.00039 -0.00037 -0.00040 -0.00038 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00000 0.00000 -0.00003 -0.00015 -0.00013 -0.00015 -0.00018 -0.00016 -0.00018 -0.00013 -0.00011 -0.00013 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00007 0.00003 0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 2.59577 4.98491 2.88647 2.07430 2.07217 2.95494 2.06840 2.07035 2.88994 2.06673 2.06651 2.91230 2.92793 2.93081 2.06741 2.06764 2.07197 2.06719 2.06475 2.07205 2.06665 2.06711 2.75459 2.17700 1.91132 1.89690 2.00163 1.86349 1.92671 1.85791 1.88359 1.92140 1.97505 1.86330 1.91682 1.90042 1.92634 1.91819 1.95200 1.86162 1.90034 1.90295 1.94108 1.92994 1.93314 1.86598 1.91164 1.87986 1.91063 1.91481 1.97857 1.88068 1.88780 1.88870 1.90625 1.92611 1.97802 1.87335 1.88568 1.89118 1.92609 1.92458 1.97572 1.86487 1.88547 1.88311 3.27279 3.12686 3.15986 3.13833 2.97616 0.94870 -1.18227 -1.27733 2.97840 0.84744 0.79920 -1.22826 2.92396 -1.02760 -3.13603 1.11498 3.08677 0.97833 -1.05384 1.07066 -1.03778 -3.06994 1.00005 -1.04846 3.11855 3.10605 1.05754 -1.05864 -1.14260 3.09208 0.97590 -1.06232 0.99393 3.10533 1.07113 3.12737 -1.04441 3.09590 -1.13104 0.98036 1.02359 -1.03676 3.13294 3.13911 1.07876 -1.03473 -1.09093 3.13191 1.01842 -1.07911 0.97637 3.10091 3.05679 -1.17092 0.95362 1.03342 3.08889 -1.06975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001411 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.015676e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 23 11 25 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 23 24 1.3736 2.6379 1.5274 1.0977 1.0965 1.5637 1.0946 1.0956 1.5293 1.0937 1.0935 1.5411 1.5494 1.5509 1.094 1.0941 1.0964 1.0939 1.0926 1.0965 1.0936 1.0939 1.4577 1.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 23 22 23 23 109.5106 108.6856 114.6839 106.7717 110.3916 106.4502 107.9228 110.0879 113.1635 106.7573 109.8246 108.8861 110.3724 109.9047 111.8396 106.6628 108.8817 109.031 111.2158 110.5782 110.7626 106.9126 109.5275 107.7075 109.4681 109.7092 113.364 107.7549 108.1653 108.2159 109.2199 110.3584 113.3279 107.3346 108.0442 108.3582 110.3565 110.2696 113.1999 106.8495 108.0301 107.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 11 20 11 1 23 1 25 24 25 6 10 6 -1 -1 -2 187.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1633 181.0431 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 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 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 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 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 23 21 22 23 21 22 23 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 170.5406 54.3772 -67.719 -73.1636 170.6729 48.5768 45.8122 -70.3512 167.5526 -58.8771 -179.6822 63.885 176.8599 56.0548 -60.378 61.3447 -59.4603 -175.8931 57.3069 -60.0651 178.6879 177.9739 60.6018 -60.6451 -65.4586 177.1694 55.9224 -60.8616 56.9523 177.9266 61.3765 179.1905 -59.8353 177.3875 -64.7986 56.1756 58.6458 -59.4012 179.5034 179.856 61.8089 -59.2865 -62.5096 179.4433 58.348 -61.8256 55.9447 177.6716 175.1434 -67.0863 54.6406 59.2145 176.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.426217 0.000000 3.001914 1.527437 0.000000 3.361365 1.097666 2.158206 0.000000 2.660306 1.096545 2.146780 1.761228 0.000000 2.579965 2.135436 1.094551 3.042623 2.538837 0.000000 3.491977 2.163997 1.095582 2.458343 3.054868 1.757791 0.000000 4.328514 2.551368 1.529293 2.858710 2.697253 2.161516 2.150279 0.000000 4.957197 2.787872 2.167796 2.659664 2.974726 3.070094 2.524179 1.093668 0.000000 4.381970 2.801849 2.161787 3.248670 2.500306 2.498744 3.058014 1.093550 1.754375 0.000000 1.373604 1.563701 2.602522 2.201398 2.149116 2.716126 2.937896 3.954321 4.305145 4.185307 0.000000 2.404911 2.501102 3.908094 2.701469 2.669201 4.147707 4.295062 5.040184 5.186447 5.111405 1.549415 0.000000 2.408863 2.543986 3.110505 2.789746 3.468999 3.304210 2.863694 4.574132 4.825977 5.112355 1.550939 2.503580 0.000000 2.685915 3.492221 4.124764 3.766800 4.290919 4.156207 3.899760 5.616584 5.907751 6.093676 2.172338 2.712985 1.093906 0.000000 2.661220 3.464149 4.748441 3.718487 3.673061 4.837237 5.042951 5.995799 6.207268 6.082863 2.174274 1.094023 2.744408 2.496605 0.000000 2.659348 2.840167 2.828467 3.221005 3.827203 2.871250 2.349216 4.309820 4.690058 4.968278 2.185932 3.466820 1.092621 1.761445 3.732359 0.000000 2.670584 2.734198 4.170781 3.037385 2.439109 4.351311 4.787839 5.086628 5.261565 4.924117 2.177455 1.094149 3.464136 3.722561 1.767513 4.319921 0.000000 3.370275 2.785214 3.428403 2.583808 3.769881 3.916627 3.018871 4.723655 4.728292 5.362790 2.225864 2.792555 1.096468 1.772547 3.147147 1.775026 3.798098 0.000000 3.367734 2.768117 4.218674 2.509657 3.044315 4.699923 4.468815 5.227272 5.145009 5.396781 2.224918 1.096431 2.768929 3.066758 1.773971 3.795309 1.774640 2.608835 0.000000 5.323277 3.917105 2.543095 4.254521 4.158299 2.789664 2.738095 1.541126 2.159184 2.161019 5.138516 6.396310 5.514659 6.527455 7.276549 4.975124 6.511069 5.706226 6.627465 0.000000 5.647477 4.218575 2.802030 4.411828 4.700086 3.160819 2.547369 2.177994 2.506668 3.070442 5.336945 6.648632 5.402827 6.413156 7.485110 4.754239 6.929095 5.482225 6.788956 1.093624 0.000000 5.115986 4.209933 2.770271 4.778704 4.406018 2.568890 3.043412 2.177073 3.068940 2.530113 5.212366 6.569357 5.624641 6.546827 7.356840 4.986677 6.661345 6.008033 6.964873 1.093865 1.756718 0.000000 6.606058 5.054148 3.849247 5.272363 5.101243 4.134078 4.113657 2.503954 2.751351 2.726220 6.406529 7.541189 6.882962 7.917805 8.485678 6.402760 7.532828 6.999432 7.709241 1.457665 2.075482 2.073932 0.000000 7.658318 6.043119 4.937056 6.194112 5.984098 5.235995 5.230358 3.508081 3.579999 3.542455 7.451321 8.505328 7.982818 9.027887 9.482864 7.537330 8.421337 8.057166 8.633805 2.609611 3.130217 3.126071 1.152017 0.000000 2.637885 4.876342 5.059445 5.906781 4.790660 4.194451 5.613378 6.139181 7.009104 5.940025 4.003550 4.673120 4.789594 4.695346 4.539014 4.769040 4.603548 5.852597 5.752058 6.786615 7.255038 6.191286 7.957994 8.938680 0.000000 0.7506236 0.2125205 0.1740428 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= 308 308 308 308 308 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -463.616348055556 -463.616348056 1 4.468066951886e+02 -2.221955014132e+03 7.375475313238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 40622076 LenY= 40523666 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. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 8116 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1048411301. 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= 45451 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. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.42D-12 1.28D-08 XBig12= 1.02D+02 2.20D+00. AX will form 75 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 1 Test12= 1.42D-12 1.28D-08 XBig12= 1.79D+01 1.51D+00. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 2 Test12= 1.42D-12 1.28D-08 XBig12= 5.74D-01 2.01D-01. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 3 Test12= 1.42D-12 1.28D-08 XBig12= 2.86D-03 1.75D-02. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.42D-12 1.28D-08 XBig12= 5.05D-06 3.44D-04. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 1.42D-12 1.28D-08 XBig12= 6.21D-09 9.42D-06. 3 vectors produced by pass 6 Test12= 1.42D-12 1.28D-08 XBig12= 9.47D-12 6.77D-07. 1 vectors produced by pass 7 Test12= 1.42D-12 1.28D-08 XBig12= 1.77D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.799 -2.330 134.186 -12.852 5.918 164.067 182.595 -8.018 167.569 -7.865 10.163 187.645 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT7016.900S Thu Jun 20 10:58:27 2024 -10.16932 -10.14557 -10.12853 -10.11937 -10.11903 -1.02998 -0.90910 -0.88484 -0.80664 -0.74307 -0.70378 -0.64911 -0.64057 -0.57461 -0.51410 -0.50866 -0.50852 -0.50194 -0.48168 -0.47474 -0.42750 -0.42577 -0.39917 -0.39215 -0.39072 -0.36901 -0.35975 -0.35787 -0.34314 -0.33375 -0.32607 -0.32361 -0.31733 -0.29492 -0.29281 -0.28939 -0.16860 -0.16743 -0.02959 -0.00382 -0.00102 -0.00096 0.01551 0.01787 0.01811 0.02718 0.03289 0.03566 0.04138 0.04213 0.04789 0.05267 0.06465 0.06529 0.08345 0.08805 0.10149 0.11712 0.11826 0.13198 0.13723 0.14392 0.14600 0.15180 0.15887 0.16432 0.16667 0.17331 0.17658 0.17869 0.18712 0.19156 0.19407 0.19839 0.20019 0.20885 0.21142 0.23102 0.23808 0.24063 0.26160 0.26373 0.27354 0.28394 0.28730 0.29284 0.29408 0.29817 0.30854 0.32080 0.32785 0.34887 0.35573 0.37138 0.38280 0.38408 0.39936 0.40435 0.41269 0.41854 0.43026 0.43617 0.44673 0.45571 0.46264 0.46678 0.47104 0.48279 0.48725 0.49083 0.49138 0.49923 0.50258 0.50878 0.51757 0.52111 0.53350 0.53776 0.54549 0.55088 0.55557 0.55899 0.57487 0.58575 0.61276 0.62057 0.65122 0.65295 0.68449 0.69637 0.70869 0.71740 0.73764 0.77745 0.80523 0.81770 0.90455 0.92102 1.01698 1.14358 1.16704 1.20511 1.22916 1.24626 1.25609 1.29948 1.30236 1.31149 1.31918 1.32756 1.33443 1.34260 1.34597 1.36770 1.37847 1.39282 1.40280 1.41849 1.43040 1.43719 1.45853 1.48179 1.48479 1.49793 1.50102 1.51395 1.51515 1.52700 1.53320 1.54568 1.56700 1.57681 1.58710 1.59937 1.60822 1.61676 1.64361 1.64600 1.65387 1.66417 1.68498 1.71794 1.73248 1.73610 1.74886 1.75638 1.76173 1.79412 1.79995 1.80826 1.83014 1.83836 1.84338 1.84539 1.85676 1.86152 1.86644 1.89024 1.89872 1.90201 1.92180 1.96459 1.99795 2.02556 2.05479 2.09925 2.12776 2.12846 2.14005 2.14878 2.16521 2.18841 2.19428 2.20604 2.21390 2.23742 2.24322 2.25191 2.27471 2.28829 2.29104 2.30905 2.32858 2.33806 2.36362 2.38554 2.39352 2.41960 2.44840 2.45803 2.47265 2.48787 2.52526 2.54749 2.55886 2.57313 2.59016 2.61578 2.62484 2.62990 2.63829 2.66121 2.68842 2.70148 2.70654 2.70732 2.72736 2.73380 2.74717 2.75559 2.76747 2.81966 2.83202 2.85267 2.85912 2.88662 2.92595 2.94596 3.02396 3.04518 3.12167 3.13267 3.13696 3.15360 3.16908 3.19533 3.21543 3.24872 3.33042 3.35083 3.36130 3.37650 3.40364 3.41920 3.42357 3.43299 3.44295 3.48005 3.51192 3.52653 3.54565 3.57129 3.66775 3.96208 4.25267 19.63306 21.88610 22.04158 22.10581 22.12398 22.14672 22.16781 22.21178 22.29173 31.81028 43.82639 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 O C C H H H H C H H C C C H H H H H H C H H C N Cs -0.681384 -0.202332 -0.232422 0.086831 0.080262 0.096027 0.105095 -0.249376 0.127573 0.129572 0.258667 -0.398670 -0.428153 0.102072 0.100673 0.108676 0.096083 0.084740 0.084723 -0.268895 0.169260 0.161197 0.027132 -0.165262 0.807910 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 20 23 24 25 O C C C C C C C C N Cs -0.681384 -0.035239 -0.031300 0.007769 0.258667 -0.117191 -0.132664 0.061562 0.027132 -0.165262 0.807910 -0.00000 6.84263948e-01 1.11568145e+00 5.04918321e+00 1.59799119e+02 -2.33033516e+00 1.34185816e+02 -1.28520325e+01 5.91812987e+00 1.64066833e+02 -5.4465 -0.0005 0.0002 0.0006 2.9370 8.2788 16.6138 36.5527 57.7559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5394 36.5336 57.7420 66.0954 78.7403 112.5610 132.4846 148.6627 177.1314 242.4300 262.4281 282.4657 302.0202 349.1627 395.4529 400.4039 451.6330 493.0316 527.5237 577.8379 738.3585 757.3900 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