Gaussian 16 GINC-G2NODEN11 G1FRANK TEXT ES64L-G16RevA.03 19-Jul-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 22 22 (5D, 7F) TZVP RB3LYP TZVP FOpt #popt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards tzvp 140.16129999999998 0 1 AuxInfo=1/0/N:1;2;3;4;6;8;13;16;19;12;5;7;9;10;11;14;15;17;18;20;21;22/rA:22nC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:8.8847,7.4329,6.0848;8.7249,6.35,6.9595;8.3485,8.6739,6.4361;8.0441,6.5099,8.1578;9.1355,5.3808,6.7005;7.6675,8.8232,7.6424;8.4515,9.5296,5.7846;7.5106,7.7485,8.5087;7.9309,5.6611,8.8217;7.2582,9.793,7.9001;6.9806,7.8715,9.4449;9.7799,7.109,4.5689;9.8097,8.7409,3.7168;8.7827,9.0652,3.5392;10.2997,9.4684,4.3666;10.5628,8.618,2.3941;11.5805,8.2648,2.5827;10.078,7.8668,1.7643;10.6112,9.9554,1.6551;9.6057,10.3198,1.4279;11.1174,10.7197,2.2507;11.1508,9.8589,.7103; g16 /aplic/Gaussian/g16a03_iqtc04/g16/l1.exe "/scratch/2100200.1.iqtc04.q/Gau-16257.inp" -scrdir="/scratch/2100200.1.iqtc04.q/" chk=PhSalky.chk mem=16GB nprocshared=8 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf= 1/18=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=19,7=101,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,16=1,17=8,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 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 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 TEXT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 12 1 12 1 1 1 32 12 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16a03_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 1 1 1 2 2 3 3 4 4 6 6 8 12 13 13 13 16 16 16 19 19 19 2 3 12 4 5 6 7 8 9 8 10 11 13 14 15 16 17 18 19 20 21 22 1.4012 1.3968 1.79 1.3875 1.084 1.3932 1.0805 1.3936 1.0836 1.3892 1.0837 1.0829 1.8412 1.0916 1.0916 1.527 1.0936 1.0936 1.5287 1.0933 1.0933 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 12 12 12 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.0675 116.4789 124.4535 120.4001 119.9132 119.6866 120.0419 121.0229 118.9352 120.5147 119.3504 120.1349 120.8117 119.1035 120.0848 119.1641 120.3973 120.4387 103.8683 108.8649 108.8075 109.7263 108.7333 110.3099 110.3611 109.6083 109.6011 111.3394 106.8605 109.6647 109.6618 111.2847 111.28 110.8825 107.8187 107.6995 107.7085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 12 12 2 2 12 12 2 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 1 1 12 12 12 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 4 5 4 5 6 7 6 7 13 13 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -0.0438 -179.9986 -179.9939 0.0514 0.086 -179.8823 -179.9682 0.0635 -179.0048 1.0481 -0.0297 -179.9722 179.9252 -0.0174 -0.0559 179.9553 179.9131 -0.0756 0.0604 -179.9335 -179.9974 0.0086 -0.0177 179.9762 179.9709 -0.0351 -59.6616 58.6919 179.5287 -58.4274 58.5538 -179.9411 -178.3597 -61.3784 60.1267 61.4659 178.4471 -60.0477 -60.1113 60.1649 -179.9691 178.4078 -61.3159 58.5501 61.3584 -178.3653 -58.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 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=131 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 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00386 0.00409 0.00502 0.01814 0.02112 0.02153 0.02164 0.02186 0.02196 0.02207 0.02211 0.02224 0.03684 0.04891 0.05003 0.05483 0.05535 0.05738 0.08132 0.11065 0.12049 0.13620 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.21887 0.22000 0.22000 0.22028 0.23121 0.23478 0.25000 0.25000 0.26919 0.29540 0.29701 0.34394 0.34399 0.34432 0.34433 0.34550 0.34628 0.34634 0.35517 0.35546 0.35568 0.35651 0.35934 0.42200 0.42411 0.46037 0.46458 0.47059 0.47504 Linear search 1 2 0.00014801 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64782 2.63963 3.38264 2.62193 2.04844 2.63273 2.04185 2.63345 2.04763 2.62527 2.04798 2.04630 3.47939 2.06273 2.06283 2.88563 2.06663 2.06670 2.88889 2.06608 2.06605 2.06411 2.07812 2.03294 2.17212 2.10138 2.09288 2.08893 2.09513 2.11225 2.07581 2.10338 2.08306 2.09675 2.10856 2.07875 2.09588 2.07981 2.10133 2.10205 1.81284 1.90005 1.89905 1.91509 1.89775 1.92527 1.92616 1.91303 1.91290 1.94324 1.86507 1.91401 1.91396 1.94228 1.94220 1.93527 1.88179 1.87971 1.87987 -0.00076 -3.14157 -3.14149 0.00090 0.00150 -3.13954 -3.14104 0.00111 -3.12422 0.01829 -0.00052 -3.14111 3.14029 -0.00030 -0.00098 3.14081 3.14008 -0.00132 0.00105 -3.14043 -3.14155 0.00015 -0.00031 3.14118 3.14109 -0.00061 -1.04129 1.02437 3.13337 -1.01975 1.02196 -3.14056 -3.11296 -1.07126 1.04941 1.07278 3.11449 -1.04803 -1.04914 1.05008 -3.14105 3.11380 -1.07017 1.02189 1.07091 -3.11306 -1.02101 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00014 -0.00013 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00015 -0.00015 -0.00016 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00014 -0.00013 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00015 -0.00015 -0.00016 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 2.64780 2.63964 3.38265 2.62195 2.04844 2.63271 2.04185 2.63343 2.04763 2.62528 2.04797 2.04630 3.47942 2.06273 2.06283 2.88564 2.06662 2.06670 2.88887 2.06608 2.06605 2.06411 2.07813 2.03294 2.17212 2.10138 2.09289 2.08891 2.09512 2.11224 2.07582 2.10338 2.08304 2.09676 2.10856 2.07876 2.09586 2.07981 2.10134 2.10204 1.81288 1.90004 1.89904 1.91506 1.89777 1.92530 1.92617 1.91302 1.91292 1.94324 1.86506 1.91400 1.91395 1.94227 1.94221 1.93527 1.88179 1.87971 1.87987 -0.00077 -3.14157 -3.14148 0.00091 0.00149 -3.13953 -3.14107 0.00110 -3.12437 0.01817 -0.00050 -3.14111 3.14030 -0.00031 -0.00095 3.14083 3.14008 -0.00133 0.00105 -3.14045 -3.14153 0.00015 -0.00033 3.14117 3.14108 -0.00061 -1.04144 1.02422 3.13321 -1.01978 1.02193 -3.14058 -3.11298 -1.07127 1.04940 1.07274 3.11445 -1.04807 -1.04919 1.05002 -3.14110 3.11376 -1.07022 1.02185 1.07088 -3.11310 -1.02103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000458 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.415571e-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 1 1 1 2 2 3 3 4 4 6 6 8 12 13 13 13 16 16 16 19 19 19 2 3 12 4 5 6 7 8 9 8 10 11 13 14 15 16 17 18 19 20 21 22 1.4012 1.3968 1.79 1.3875 1.084 1.3932 1.0805 1.3936 1.0836 1.3892 1.0837 1.0829 1.8412 1.0916 1.0916 1.527 1.0936 1.0936 1.5287 1.0933 1.0933 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 12 12 12 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.0675 116.4789 124.4535 120.4001 119.9132 119.6866 120.0419 121.0229 118.9352 120.5147 119.3504 120.1349 120.8117 119.1035 120.0848 119.1641 120.3973 120.4387 103.8683 108.8649 108.8075 109.7263 108.7333 110.3099 110.3611 109.6083 109.6011 111.3394 106.8605 109.6647 109.6618 111.2847 111.28 110.8825 107.8187 107.6995 107.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 12 12 2 2 12 12 2 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 1 1 12 12 12 14 14 14 15 15 15 13 13 13 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 5 4 5 6 7 6 7 13 13 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -0.0438 -179.9986 -179.9939 0.0514 0.086 -179.8823 -179.9682 0.0635 -179.0048 1.0481 -0.0297 -179.9722 179.9252 -0.0174 -0.0559 179.9553 179.9131 -0.0756 0.0604 -179.9335 -179.9974 0.0086 -0.0177 179.9762 179.9709 -0.0351 -59.6616 58.6919 179.5287 -58.4274 58.5538 -179.9411 -178.3597 -61.3784 60.1267 61.4659 178.4471 -60.0477 -60.1113 60.1649 -179.9691 178.4078 -61.3159 58.5501 61.3584 -178.3653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0157345040 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 0 140.16129999999998 AuxInfo=1/0/N:1;2;3;4;6;8;13;16;19;12;5;7;9;10;11;14;15;17;18;20;21;22/rA:22nC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:8.8847,7.4329,6.0848;8.7249,6.35,6.9595;8.3485,8.6739,6.4362;8.0441,6.5099,8.1578;9.1355,5.3808,6.7005;7.6675,8.8232,7.6424;8.4515,9.5296,5.7846;7.5106,7.7486,8.5087;7.9309,5.6611,8.8217;7.2582,9.793,7.9001;6.9805,7.8715,9.4449;9.7799,7.109,4.5689;9.8097,8.7409,3.7168;8.7827,9.0652,3.5392;10.2997,9.4684,4.3666;10.5629,8.618,2.3941;11.5805,8.2648,2.5827;10.078,7.8668,1.7643;10.6112,9.9554,1.6551;9.6057,10.3198,1.4279;11.1174,10.7197,2.2507;11.1508,9.8589,.7103; 0.000000 1.401167 0.000000 1.396829 2.411673 0.000000 2.419893 1.387468 2.782017 0.000000 2.157119 1.083987 3.396177 2.142388 0.000000 2.416729 2.775107 1.393180 2.399755 3.859069 0.000000 2.162016 3.400809 1.080500 3.862264 4.303502 2.136598 0.000000 2.804113 2.414664 2.419433 1.393561 3.393560 1.389231 3.387959 0.000000 3.397021 2.138446 3.865540 1.083559 2.455426 3.385156 4.945820 2.152272 0.000000 3.392790 3.858814 2.141074 3.385688 4.942789 1.083743 2.443069 2.147997 4.286597 0.000000 3.886970 3.396343 3.401124 2.154461 4.287105 2.150996 4.279143 1.082857 2.485468 2.481087 0.000000 1.790015 2.721030 2.825662 4.031397 2.818847 4.104468 3.016948 4.591353 4.858161 4.965822 5.673891 0.000000 2.859052 4.172360 3.087844 5.274248 4.543999 4.472822 2.596687 5.406769 6.251071 5.011708 6.447606 1.841216 0.000000 3.025694 4.367365 2.955297 5.329761 4.867580 4.258860 2.316676 5.295956 6.341788 4.676619 6.288843 2.425126 1.091551 0.000000 3.016191 4.350524 2.953179 5.311596 4.848784 4.251456 2.330272 5.281398 6.320938 4.673440 6.273382 2.424375 1.091601 1.774383 0.000000 4.223970 5.418916 4.609203 6.633892 5.573349 5.997446 4.096872 6.889140 7.548828 6.528178 7.943800 2.760397 1.527010 2.163408 2.164091 0.000000 4.497127 5.565717 5.046051 6.831376 5.590348 6.420567 4.652195 7.207498 7.682728 7.020855 8.270688 2.919430 2.156056 3.063262 2.504327 1.093611 0.000000 4.503268 5.578724 5.046705 6.845120 5.606752 6.424741 4.644734 7.217539 7.699563 7.022094 8.281705 2.920484 2.155993 2.502890 3.063741 1.093650 1.756659 0.000000 5.382001 6.685310 5.442470 7.793999 6.968566 6.767152 4.679547 7.839337 8.774127 7.090030 8.843361 4.157282 2.523435 2.772321 2.772487 1.528736 2.158290 2.158282 0.000000 5.526400 6.865417 5.419631 7.889612 7.239887 6.679541 4.575738 7.819112 8.898180 6.904900 8.783980 4.495044 2.788097 2.590219 3.137321 2.178492 3.075155 2.520565 1.093321 0.000000 5.521701 6.855075 5.419500 7.877977 7.227306 6.676022 4.583910 7.810247 8.883856 6.904220 8.774017 4.494511 2.788442 3.138325 2.590759 2.178423 2.520241 3.075103 1.093307 1.766983 0.000000 6.317080 7.566317 6.483993 8.736824 7.745785 7.826809 5.756968 8.861077 9.684204 8.176123 9.880957 4.932507 3.476632 3.773667 3.774320 2.172678 2.496314 2.495971 1.092282 1.764815 1.764905 0.000000 3.2634335 0.5138192 0.4476486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:1;2;3;4;6;8;13;16;19;12;5;7;9;10;11;14;15;17;18;20;21;22/rA:22nC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:8.8847,7.4329,6.0848;8.7249,6.35,6.9595;8.3485,8.6739,6.4362;8.0441,6.5099,8.1578;9.1355,5.3808,6.7005;7.6675,8.8232,7.6424;8.4515,9.5296,5.7846;7.5106,7.7486,8.5087;7.9309,5.6611,8.8217;7.2582,9.793,7.9001;6.9805,7.8715,9.4449;9.7799,7.109,4.5689;9.8097,8.7409,3.7168;8.7827,9.0652,3.5392;10.2997,9.4684,4.3666;10.5629,8.618,2.3941;11.5805,8.2648,2.5827;10.078,7.8668,1.7643;10.6112,9.9554,1.6551;9.6057,10.3198,1.4279;11.1174,10.7197,2.2507;11.1508,9.8589,.7103; 0.000000 1.401167 0.000000 1.396829 2.411673 0.000000 2.419893 1.387468 2.782017 0.000000 2.157119 1.083987 3.396177 2.142388 0.000000 2.416729 2.775107 1.393180 2.399755 3.859069 0.000000 2.162016 3.400809 1.080500 3.862264 4.303502 2.136598 0.000000 2.804113 2.414664 2.419433 1.393561 3.393560 1.389231 3.387959 0.000000 3.397021 2.138446 3.865540 1.083559 2.455426 3.385156 4.945820 2.152272 0.000000 3.392790 3.858814 2.141074 3.385688 4.942789 1.083743 2.443069 2.147997 4.286597 0.000000 3.886970 3.396343 3.401124 2.154461 4.287105 2.150996 4.279143 1.082857 2.485468 2.481087 0.000000 1.790015 2.721030 2.825662 4.031397 2.818847 4.104468 3.016948 4.591353 4.858161 4.965822 5.673891 0.000000 2.859052 4.172360 3.087844 5.274248 4.543999 4.472822 2.596687 5.406769 6.251071 5.011708 6.447606 1.841216 0.000000 3.025694 4.367365 2.955297 5.329761 4.867580 4.258860 2.316676 5.295956 6.341788 4.676619 6.288843 2.425126 1.091551 0.000000 3.016191 4.350524 2.953179 5.311596 4.848784 4.251456 2.330272 5.281398 6.320938 4.673440 6.273382 2.424375 1.091601 1.774383 0.000000 4.223970 5.418916 4.609203 6.633892 5.573349 5.997446 4.096872 6.889140 7.548828 6.528178 7.943800 2.760397 1.527010 2.163408 2.164091 0.000000 4.497127 5.565717 5.046051 6.831376 5.590348 6.420567 4.652195 7.207498 7.682728 7.020855 8.270688 2.919430 2.156056 3.063262 2.504327 1.093611 0.000000 4.503268 5.578724 5.046705 6.845120 5.606752 6.424741 4.644734 7.217539 7.699563 7.022094 8.281705 2.920484 2.155993 2.502890 3.063741 1.093650 1.756659 0.000000 5.382001 6.685310 5.442470 7.793999 6.968566 6.767152 4.679547 7.839337 8.774127 7.090030 8.843361 4.157282 2.523435 2.772321 2.772487 1.528736 2.158290 2.158282 0.000000 5.526400 6.865417 5.419631 7.889612 7.239887 6.679541 4.575738 7.819112 8.898180 6.904900 8.783980 4.495044 2.788097 2.590219 3.137321 2.178492 3.075155 2.520565 1.093321 0.000000 5.521701 6.855075 5.419500 7.877977 7.227306 6.676022 4.583910 7.810247 8.883856 6.904220 8.774017 4.494511 2.788442 3.138325 2.590759 2.178423 2.520241 3.075103 1.093307 1.766983 0.000000 6.317080 7.566317 6.483993 8.736824 7.745785 7.826809 5.756968 8.861077 9.684204 8.176123 9.880957 4.932507 3.476632 3.773667 3.774320 2.172678 2.496314 2.495971 1.092282 1.764815 1.764905 0.000000 3.2634335 0.5138192 0.4476486 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -748.181559823754 -748.322905239751 -0.141345415997 -748.535271833568 -0.212366593817 -748.538892918725 -0.003621085157 -748.541360144279 -0.002467225554 -748.541623865203 -0.000263720924 -748.541635507634 -0.000011642431 -748.541635939399 -0.000000431764 -748.541636091740 -0.000000152342 -748.541636101667 -0.000000009926 -748.541636102604 -0.000000000937 -748.541636102624 -0.000000000020 -748.541636102652 -0.000000000028 -748.541636103 13 7.455311400147e+02 -2.882317337165e+03 8.260418150690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147327969 LenY= 2147251903 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. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.887759 -10.211351 -10.201715 -10.177315 -10.176898 -10.176737 -10.176261 -10.175764 -10.171396 -10.162811 -7.941662 -5.906835 -5.902793 -5.896535 -0.867112 -0.815220 -0.773735 -0.751496 -0.719659 -0.655933 -0.612640 -0.595170 -0.577885 -0.517559 -0.477121 -0.462988 -0.455921 -0.433054 -0.429590 -0.420359 -0.405564 -0.379409 -0.378461 -0.353989 -0.351461 -0.341620 -0.337081 -0.316764 -0.289800 -0.260136 -0.212381 -0.015087 -0.011186 0.018613 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0.39872 0.47435 0.47033 0.43603 0.41084 0.39250 0.17296 0.10218 0.09582 0.00931 0.00640 0.01080 0.00560 0.00565 0.85405 1.11766 0.55252 0.54576 0.02895 0.40008 0.47732 0.46769 0.43019 0.39961 0.41128 0.15542 0.06115 0.13520 0.00786 0.00556 0.01135 0.00681 0.00603 0.85420 1.11750 0.55584 0.54964 0.11358 0.38955 0.48495 0.46428 0.41755 0.40932 0.40441 0.15813 0.06654 0.08959 0.00828 0.00588 0.01162 0.00727 0.00603 0.27826 0.47513 0.08229 0.00620 0.01249 0.00447 0.85420 1.11748 0.55591 0.54906 0.11095 0.38630 0.48156 0.47013 0.42271 0.41614 0.39230 0.16883 0.07791 0.08027 0.01026 0.00687 0.01029 0.00594 0.00579 0.28006 0.47647 0.05983 0.00515 0.01068 0.00826 0.85410 1.11761 0.55303 0.54888 0.10898 0.39174 0.49338 0.45913 0.43405 0.38400 0.42080 0.17898 0.04002 0.12464 0.00766 0.00496 0.01066 0.00753 0.00747 0.27891 0.48025 0.09263 0.00463 0.01043 0.00797 0.27903 0.48053 0.09300 0.00612 0.01245 0.00445 0.27891 0.48002 0.09070 0.00734 0.00375 0.01209 2.01016 0.47271 1.48501 1.12629 0.73032 1.95632 1.95240 1.95142 0.36021 0.30558 0.28977 0.87547 0.72375 0.69286 0.47769 0.27798 0.21480 0.01936 0.01926 0.02128 0.01703 0.00761 0.85375 1.11801 0.53951 0.61560 0.09894 0.46843 0.39203 0.44240 0.47669 0.43671 0.45024 0.17120 0.09738 0.12632 0.00676 0.00705 0.00986 0.00791 0.00634 0.27903 0.45950 0.08728 0.01232 0.00457 0.00404 0.27899 0.45922 0.08701 0.00574 0.00780 0.00737 0.85333 1.11840 0.53851 0.55378 0.12887 0.45539 0.44784 0.43583 0.45167 0.44862 0.42092 0.13351 0.09277 0.08031 0.00779 0.00770 0.00987 0.00810 0.00658 0.28001 0.47073 0.10282 0.01187 0.00488 0.00415 0.28000 0.47080 0.10273 0.00581 0.00829 0.00680 0.85338 1.11845 0.54081 0.53706 0.22004 0.45577 0.44096 0.45239 0.45053 0.42385 0.44350 0.15651 0.09119 0.15242 0.00513 0.00597 0.00750 0.00665 0.00610 0.27830 0.47739 0.10581 0.01179 0.00526 0.00469 0.27830 0.47736 0.10575 0.00626 0.00864 0.00684 0.27800 0.47513 0.08874 0.00666 0.00420 0.01112 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 C C C C H C H C H H H S C H H C H H C H H H -0.156081 -0.109903 -0.074491 -0.114143 0.141169 -0.122897 0.159553 -0.147644 0.125173 0.124426 0.127187 0.012713 -0.325088 0.153269 0.153866 -0.199785 0.125549 0.125570 -0.368223 0.116766 0.116858 0.136157 -0.00000 -4.79335195e-02 6.57724005e-01 -2.27906087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1218 1.6718 -0.5793 1.7735 -73.0704 -38.7809 -69.1473 14.1799 -10.4059 0.4090 -12.7376 21.5520 -8.8144 14.1799 -10.4059 0.4090 -1964.6947 -1252.3507 -1062.9322 -366.1710 -438.5931 -523.4140 -691.6462 -547.7021 -296.6352 -40.1617 -36190.4037 -22396.1581 -13376.4517 -14326.4659 -11646.1563 -11670.2391 -7211.0912 -9838.2820 -8318.5479 -8059.4629 -9363.8144 -6570.8004 -3669.9999 -2939.4004 -5536.6214 0 -748.5416361 5.013E-9 6.341E-6 -9.4700626,16.0233635,-6.5533009,10.5424118,-7.7365336,0.3041109 C01 [X(C9H12S1)] -0.0479335 0.657724 -0.2279061 0.000001410 -0.000018873 0.000011402 0.000008693 0.000007861 -0.000015712 -0.000008743 0.000010688 0.000007283 -0.000006923 0.000010529 0.000010720 0.000006000 0.000000231 0.000004146 -0.000001207 0.000003935 -0.000016801 -0.000003857 -0.000002467 -0.000002844 0.000000937 -0.000018643 0.000001532 0.000003594 -0.000001433 -0.000000965 -0.000008480 -0.000004864 -0.000002366 -0.000005024 -0.000000794 -0.000003070 0.000003990 -0.000001311 0.000002453 -0.000000528 0.000011519 -0.000004632 0.000000445 -0.000004478 0.000000865 -0.000001980 0.000001186 0.000000624 0.000002390 0.000002851 0.000001141 0.000003354 0.000004919 0.000002691 0.000007221 -0.000000043 0.000000056 0.000000952 -0.000003668 0.000002021 -0.000000595 -0.000002844 -0.000000550 -0.000003532 0.000003715 0.000000108 0.000001883 0.000001983 0.000001898 140.16129999999998 AuxInfo=1/0/N:1;2;3;4;6;8;13;16;19;12;5;7;9;10;11;14;15;17;18;20;21;22/rA:22nC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:8.8847,7.4329,6.0848;8.7249,6.35,6.9595;8.3485,8.6739,6.4362;8.0441,6.5099,8.1578;9.1355,5.3808,6.7005;7.6675,8.8232,7.6424;8.4515,9.5296,5.7846;7.5106,7.7486,8.5087;7.9309,5.6611,8.8217;7.2582,9.793,7.9001;6.9805,7.8715,9.4449;9.7799,7.109,4.5689;9.8097,8.7409,3.7168;8.7827,9.0652,3.5392;10.2997,9.4684,4.3666;10.5629,8.618,2.3941;11.5805,8.2648,2.5827;10.078,7.8668,1.7643;10.6112,9.9554,1.6551;9.6057,10.3198,1.4279;11.1174,10.7197,2.2507;11.1508,9.8589,.7103; Gaussian 16 GINC-G2NODEN11 G1FRANK TEXT ES64L-G16RevA.03 RB3LYP TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:1;2;3;4;6;8;13;16;19;12;5;7;9;10;11;14;15;17;18;20;21;22/rA:22nC0C0C0C0H0C0H0C0H0H0H0S0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:8.8847,7.4329,6.0848;8.7249,6.35,6.9595;8.3485,8.6739,6.4362;8.0441,6.5099,8.1578;9.1355,5.3808,6.7005;7.6675,8.8232,7.6424;8.4515,9.5296,5.7846;7.5106,7.7486,8.5087;7.9309,5.6611,8.8217;7.2582,9.793,7.9001;6.9805,7.8715,9.4449;9.7799,7.109,4.5689;9.8097,8.7409,3.7168;8.7827,9.0652,3.5392;10.2997,9.4684,4.3666;10.5629,8.618,2.3941;11.5805,8.2648,2.5827;10.078,7.8668,1.7643;10.6112,9.9554,1.6551;9.6057,10.3198,1.4279;11.1174,10.7197,2.2507;11.1508,9.8589,.7103; TEXT 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 12 12 12 12 1 12 1 12 1 1 1 32 12 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16a03_iqtc04/g16/l101.exe) Structure from the checkpoint file: "PhSalky.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 1 1 1 2 2 3 3 4 4 6 6 8 12 13 13 13 16 16 16 19 19 19 2 3 12 4 5 6 7 8 9 8 10 11 13 14 15 16 17 18 19 20 21 22 1.4012 1.3968 1.79 1.3875 1.084 1.3932 1.0805 1.3936 1.0836 1.3892 1.0837 1.0829 1.8412 1.0916 1.0916 1.527 1.0936 1.0936 1.5287 1.0933 1.0933 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 12 12 12 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.0675 116.4789 124.4535 120.4001 119.9132 119.6866 120.0419 121.0229 118.9352 120.5147 119.3504 120.1349 120.8117 119.1035 120.0848 119.1641 120.3973 120.4387 103.8683 108.8649 108.8075 109.7263 108.7333 110.3099 110.3611 109.6083 109.6011 111.3394 106.8605 109.6647 109.6618 111.2847 111.28 110.8825 107.8187 107.6995 107.7085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 12 12 2 2 12 12 2 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 1 1 12 12 12 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 4 5 4 5 6 7 6 7 13 13 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -0.0438 -179.9986 -179.9939 0.0514 0.086 -179.8823 -179.9682 0.0635 -179.0048 1.0481 -0.0297 -179.9722 179.9252 -0.0174 -0.0559 179.9553 179.9131 -0.0756 0.0604 -179.9335 -179.9974 0.0086 -0.0177 179.9762 179.9709 -0.0351 -59.6616 58.6919 179.5287 -58.4274 58.5538 -179.9411 -178.3597 -61.3784 60.1267 61.4659 178.4471 -60.0477 -60.1113 60.1649 -179.9691 178.4078 -61.3159 58.5501 61.3584 -178.3653 -58.4993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00228 0.00315 0.01096 0.01587 0.01663 0.01713 0.02172 0.02234 0.02395 0.02651 0.02676 0.02721 0.03761 0.03929 0.04425 0.04595 0.04607 0.05020 0.07170 0.08902 0.10224 0.11038 0.11715 0.12087 0.12241 0.12309 0.12853 0.13408 0.13960 0.16097 0.16121 0.16275 0.18658 0.18875 0.19441 0.20037 0.21821 0.23046 0.28303 0.29080 0.30526 0.32636 0.33003 0.33168 0.33258 0.33618 0.33919 0.34288 0.34964 0.35377 0.35654 0.35766 0.35922 0.38678 0.40944 0.44573 0.46042 0.46280 0.50533 Angle between quadratic step and forces= 68.87 degrees. 1 2 0.00015549 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64782 2.63963 3.38264 2.62193 2.04844 2.63273 2.04185 2.63345 2.04763 2.62527 2.04798 2.04630 3.47939 2.06273 2.06283 2.88563 2.06663 2.06670 2.88889 2.06608 2.06605 2.06411 2.07812 2.03294 2.17212 2.10138 2.09288 2.08893 2.09513 2.11225 2.07581 2.10338 2.08306 2.09675 2.10856 2.07875 2.09588 2.07981 2.10133 2.10205 1.81284 1.90005 1.89905 1.91509 1.89775 1.92527 1.92616 1.91303 1.91290 1.94324 1.86507 1.91401 1.91396 1.94228 1.94220 1.93527 1.88179 1.87971 1.87987 -0.00076 -3.14157 -3.14149 0.00090 0.00150 -3.13954 -3.14104 0.00111 -3.12422 0.01829 -0.00052 -3.14111 3.14029 -0.00030 -0.00098 3.14081 3.14008 -0.00132 0.00105 -3.14043 -3.14155 0.00015 -0.00031 3.14118 3.14109 -0.00061 -1.04129 1.02437 3.13337 -1.01975 1.02196 -3.14056 -3.11296 -1.07126 1.04941 1.07278 3.11449 -1.04803 -1.04914 1.05008 -3.14105 3.11380 -1.07017 1.02189 1.07091 -3.11306 -1.02101 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 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-0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00007 0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 0.00004 -0.00000 0.00000 0.00004 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00000 -0.00004 0.00002 0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00021 -0.00022 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00007 0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00006 -0.00006 2.64778 2.63966 3.38265 2.62197 2.04844 2.63269 2.04185 2.63341 2.04763 2.62530 2.04797 2.04630 3.47944 2.06273 2.06282 2.88563 2.06662 2.06670 2.88887 2.06608 2.06605 2.06411 2.07813 2.03295 2.17210 2.10137 2.09291 2.08890 2.09511 2.11223 2.07584 2.10338 2.08303 2.09678 2.10856 2.07877 2.09585 2.07981 2.10135 2.10203 1.81288 1.90003 1.89905 1.91505 1.89777 1.92531 1.92616 1.91302 1.91292 1.94324 1.86506 1.91401 1.91395 1.94227 1.94222 1.93527 1.88178 1.87971 1.87986 -0.00078 -3.14158 -3.14150 0.00088 0.00149 -3.13954 -3.14105 0.00111 -3.12443 0.01808 -0.00050 -3.14111 3.14031 -0.00030 -0.00094 3.14083 3.14009 -0.00132 0.00105 -3.14045 -3.14153 0.00015 -0.00033 3.14117 3.14108 -0.00060 -1.04124 1.02443 3.13341 -1.01980 1.02191 -3.14061 -3.11299 -1.07128 1.04939 1.07271 3.11442 -1.04810 -1.04922 1.04999 -3.14113 3.11373 -1.07024 1.02182 1.07085 -3.11312 -1.02106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000498 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.180601e-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 1 1 1 2 2 3 3 4 4 6 6 8 12 13 13 13 16 16 16 19 19 19 2 3 12 4 5 6 7 8 9 8 10 11 13 14 15 16 17 18 19 20 21 22 1.4012 1.3968 1.79 1.3875 1.084 1.3932 1.0805 1.3936 1.0836 1.3892 1.0837 1.0829 1.8412 1.0916 1.0916 1.527 1.0936 1.0936 1.5287 1.0933 1.0933 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 12 12 12 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.0675 116.4789 124.4535 120.4001 119.9132 119.6866 120.0419 121.0229 118.9352 120.5147 119.3504 120.1349 120.8117 119.1035 120.0848 119.1641 120.3973 120.4387 103.8683 108.8649 108.8075 109.7263 108.7333 110.3099 110.3611 109.6083 109.6011 111.3394 106.8605 109.6647 109.6618 111.2847 111.28 110.8825 107.8187 107.6995 107.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 12 12 2 2 12 12 2 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 1 1 12 12 12 14 14 14 15 15 15 13 13 13 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 5 4 5 6 7 6 7 13 13 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -0.0438 -179.9986 -179.9939 0.0514 0.086 -179.8823 -179.9682 0.0635 -179.0048 1.0481 -0.0297 -179.9722 179.9252 -0.0174 -0.0559 179.9553 179.9131 -0.0756 0.0604 -179.9335 -179.9974 0.0086 -0.0177 179.9762 179.9709 -0.0351 -59.6616 58.6919 179.5287 -58.4274 58.5538 -179.9411 -178.3597 -61.3784 60.1267 61.4659 178.4471 -60.0477 -60.1113 60.1649 -179.9691 178.4078 -61.3159 58.5501 61.3584 -178.3653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 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=131 Grimme-D3 -0.0157345040 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.401167 0.000000 1.396829 2.411673 0.000000 2.419893 1.387468 2.782017 0.000000 2.157119 1.083987 3.396177 2.142388 0.000000 2.416729 2.775107 1.393180 2.399755 3.859069 0.000000 2.162016 3.400809 1.080500 3.862264 4.303502 2.136598 0.000000 2.804113 2.414664 2.419433 1.393561 3.393560 1.389231 3.387959 0.000000 3.397021 2.138446 3.865540 1.083559 2.455426 3.385156 4.945820 2.152272 0.000000 3.392790 3.858814 2.141074 3.385688 4.942789 1.083743 2.443069 2.147997 4.286597 0.000000 3.886970 3.396343 3.401124 2.154461 4.287105 2.150996 4.279143 1.082857 2.485468 2.481087 0.000000 1.790015 2.721030 2.825662 4.031397 2.818847 4.104468 3.016948 4.591353 4.858161 4.965822 5.673891 0.000000 2.859052 4.172360 3.087844 5.274248 4.543999 4.472822 2.596687 5.406769 6.251071 5.011708 6.447606 1.841216 0.000000 3.025694 4.367365 2.955297 5.329761 4.867580 4.258860 2.316676 5.295956 6.341788 4.676619 6.288843 2.425126 1.091551 0.000000 3.016191 4.350524 2.953179 5.311596 4.848784 4.251456 2.330272 5.281398 6.320938 4.673440 6.273382 2.424375 1.091601 1.774383 0.000000 4.223970 5.418916 4.609203 6.633892 5.573349 5.997446 4.096872 6.889140 7.548828 6.528178 7.943800 2.760397 1.527010 2.163408 2.164091 0.000000 4.497127 5.565717 5.046051 6.831376 5.590348 6.420567 4.652195 7.207498 7.682728 7.020855 8.270688 2.919430 2.156056 3.063262 2.504327 1.093611 0.000000 4.503268 5.578724 5.046705 6.845120 5.606752 6.424741 4.644734 7.217539 7.699563 7.022094 8.281705 2.920484 2.155993 2.502890 3.063741 1.093650 1.756659 0.000000 5.382001 6.685310 5.442470 7.793999 6.968566 6.767152 4.679547 7.839337 8.774127 7.090030 8.843361 4.157282 2.523435 2.772321 2.772487 1.528736 2.158290 2.158282 0.000000 5.526400 6.865417 5.419631 7.889612 7.239887 6.679541 4.575738 7.819112 8.898180 6.904900 8.783980 4.495044 2.788097 2.590219 3.137321 2.178492 3.075155 2.520565 1.093321 0.000000 5.521701 6.855075 5.419500 7.877977 7.227306 6.676022 4.583910 7.810247 8.883856 6.904220 8.774017 4.494511 2.788442 3.138325 2.590759 2.178423 2.520241 3.075103 1.093307 1.766983 0.000000 6.317080 7.566317 6.483993 8.736824 7.745785 7.826809 5.756968 8.861077 9.684204 8.176123 9.880957 4.932507 3.476632 3.773667 3.774320 2.172678 2.496314 2.495971 1.092282 1.764815 1.764905 0.000000 3.2634335 0.5138192 0.4476486 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -748.541636102666 -748.541636103 1 7.455311406338e+02 -2.882317336759e+03 8.260418140438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147327969 LenY= 2147251903 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6655 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=631645123. FoFCou: FMM=F IPFlag= 0 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.33D-12 1.45D-08 XBig12= 1.28D+02 5.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.33D-12 1.45D-08 XBig12= 1.92D+01 8.62D-01. 66 vectors produced by pass 2 Test12= 1.33D-12 1.45D-08 XBig12= 1.53D-01 4.09D-02. 66 vectors produced by pass 3 Test12= 1.33D-12 1.45D-08 XBig12= 4.31D-04 3.46D-03. 63 vectors produced by pass 4 Test12= 1.33D-12 1.45D-08 XBig12= 8.00D-07 1.63D-04. 22 vectors produced by pass 5 Test12= 1.33D-12 1.45D-08 XBig12= 8.35D-10 2.75D-06. 3 vectors produced by pass 6 Test12= 1.33D-12 1.45D-08 XBig12= 1.40D-12 2.42D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 352 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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1S|2S|3S|4PX|4PY|4PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|7 H 1S|2S|3S|4PX|4PY|4PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|14 H 1S|2S|3S|4PX|4PY|4PZ|15 H 1S|2S|3S|4PX|4PY|4PZ|16 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ|19 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|20 H 1S|2S|3S|4PX|4PY|4PZ|21 H 1S|2S|3S|4PX|4PY|4PZ|22 H 1S|2S|3S|4PX|4PY|4PZ 0.85426 1.11749 0.55476 0.58823 0.14616 0.38061 0.50318 0.41384 0.45320 0.42942 0.43653 0.13673 0.09034 0.00486 0.01027 0.00687 0.01230 0.00893 0.00809 0.85410 1.11762 0.55312 0.54779 0.04578 0.39872 0.47435 0.47033 0.43603 0.41084 0.39250 0.17296 0.10218 0.09582 0.00931 0.00640 0.01080 0.00560 0.00565 0.85405 1.11766 0.55252 0.54576 0.02895 0.40008 0.47732 0.46769 0.43019 0.39961 0.41128 0.15542 0.06115 0.13520 0.00786 0.00556 0.01135 0.00681 0.00603 0.85420 1.11750 0.55584 0.54964 0.11358 0.38955 0.48495 0.46428 0.41755 0.40932 0.40441 0.15813 0.06654 0.08959 0.00828 0.00588 0.01162 0.00727 0.00603 0.27826 0.47513 0.08229 0.00620 0.01249 0.00447 0.85420 1.11748 0.55591 0.54906 0.11095 0.38630 0.48156 0.47013 0.42271 0.41614 0.39230 0.16883 0.07791 0.08027 0.01026 0.00687 0.01029 0.00594 0.00579 0.28006 0.47647 0.05983 0.00515 0.01068 0.00826 0.85410 1.11761 0.55303 0.54888 0.10898 0.39174 0.49338 0.45913 0.43405 0.38400 0.42080 0.17898 0.04002 0.12464 0.00766 0.00496 0.01066 0.00753 0.00747 0.27891 0.48025 0.09263 0.00463 0.01043 0.00797 0.27903 0.48053 0.09300 0.00612 0.01245 0.00445 0.27891 0.48002 0.09070 0.00734 0.00375 0.01209 2.01016 0.47271 1.48501 1.12629 0.73032 1.95632 1.95240 1.95142 0.36021 0.30558 0.28977 0.87547 0.72375 0.69286 0.47769 0.27798 0.21480 0.01936 0.01926 0.02128 0.01703 0.00761 0.85375 1.11801 0.53951 0.61560 0.09894 0.46843 0.39203 0.44240 0.47669 0.43671 0.45024 0.17120 0.09738 0.12632 0.00676 0.00705 0.00986 0.00791 0.00634 0.27903 0.45950 0.08728 0.01232 0.00457 0.00404 0.27899 0.45922 0.08701 0.00574 0.00780 0.00737 0.85333 1.11840 0.53851 0.55378 0.12887 0.45539 0.44784 0.43583 0.45167 0.44862 0.42092 0.13351 0.09277 0.08031 0.00779 0.00770 0.00987 0.00810 0.00658 0.28001 0.47073 0.10282 0.01187 0.00488 0.00415 0.28000 0.47080 0.10273 0.00581 0.00829 0.00680 0.85338 1.11845 0.54081 0.53706 0.22004 0.45577 0.44096 0.45239 0.45053 0.42385 0.44350 0.15651 0.09119 0.15242 0.00513 0.00597 0.00750 0.00665 0.00610 0.27830 0.47739 0.10581 0.01179 0.00526 0.00469 0.27830 0.47736 0.10575 0.00626 0.00864 0.00684 0.27800 0.47513 0.08874 0.00666 0.00420 0.01112 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 C C C C H C H C H H H S C H H C H H C H H H -0.156080 -0.109903 -0.074491 -0.114143 0.141169 -0.122897 0.159553 -0.147643 0.125173 0.124426 0.127187 0.012713 -0.325089 0.153269 0.153866 -0.199785 0.125549 0.125570 -0.368222 0.116766 0.116858 0.136157 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 12 13 16 19 C C C C C C S C C C -0.156080 0.031266 0.085062 0.011029 0.001529 -0.020457 0.012713 -0.017954 0.051334 0.001558 0.00000 -4.79337402e-02 6.57723663e-01 -2.27905447e-01 1.12967040e+02 -6.60861815e+00 1.43628018e+02 -4.45801131e+01 -1.67364817e+01 1.79245926e+02 -0.0025 -0.0021 0.0011 3.5918 7.6517 12.3911 22.7166 83.8380 92.9622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5224 83.8369 92.9383 121.0300 180.7811 255.1864 258.2129 275.8648 386.0691 407.5386 449.7562 472.2506 634.0270 658.9192 708.1643 736.5494 750.8055 777.6126 841.8185 889.5846 893.9041 916.1712 961.3204 970.3927 1015.1606 1042.6618 1050.7174 1077.1273 1103.4029 1110.1029 1120.2719 1195.1264 1222.3235 1254.4681 1282.3552 1313.2151 1337.0914 1365.5971 1385.9335 1422.2174 1474.4854 1490.8449 1495.5880 1500.5279 1509.3680 1518.6323 1612.6546 1627.9591 3025.8040 3031.7677 3044.0048 3059.6036 3087.1500 3094.4867 3102.1876 3165.9600 3172.5308 3182.0001 3195.6047 3213.4550 4.4933 1.6195 3.9680 2.6795 4.5903 1.3364 2.4538 4.3997 3.8608 3.0049 10.9427 3.4182 6.4410 4.4028 6.8365 1.2682 5.0001 1.0846 1.2539 1.2498 1.2382 2.0393 1.3421 1.1870 6.1199 2.9558 3.0350 1.1888 2.8288 1.8233 1.8341 1.1160 1.1597 1.3649 1.2674 4.4509 1.0950 1.4168 1.3851 1.2277 2.1333 1.0869 1.0595 1.0388 1.0892 1.8991 5.0752 5.1581 1.0357 1.0587 1.0561 1.1036 1.1050 1.1013 1.1086 1.0866 1.0884 1.0928 1.0966 1.0918 0.0013 0.0067 0.0202 0.0231 0.0884 0.0513 0.0964 0.1973 0.3390 0.2940 1.3042 0.4492 1.5255 1.1263 2.0200 0.4054 1.6607 0.3864 0.5235 0.5827 0.5829 1.0085 0.7307 0.6585 3.7159 1.8933 1.9741 0.8127 2.0292 1.3238 1.3562 0.9391 1.0209 1.2655 1.2280 4.5224 1.1534 1.5567 1.5676 1.4631 2.7327 1.4233 1.3963 1.3780 1.4620 2.5805 7.7765 8.0542 5.5867 5.7336 5.7656 6.0869 6.2049 6.2134 6.2859 6.4171 6.4542 6.5193 6.5977 6.6423 0.5772 0.0099 0.0777 1.5063 0.3001 0.1020 0.2481 1.5444 1.2362 0.0045 2.1628 10.5693 0.2249 7.2840 20.6052 100.3664 4.1772 2.4390 0.0736 0.4052 0.4057 4.6620 0.0046 0.0013 0.3388 0.8280 25.3303 1.6459 45.7135 7.2580 8.2304 0.8894 2.7728 0.0996 17.9306 5.9915 0.7022 0.3137 2.2871 3.5534 8.1276 21.0729 0.3043 10.3276 11.1652 48.2424 7.4299 63.6936 30.0895 10.4004 38.0697 1.1397 20.0843 45.2873 53.2825 3.5883 1.8443 19.1564 21.1587 6.1464 0.06 0.02 0.03 -0.14 -0.04 -0.07 0.17 0.05 0.09 -0.21 -0.06 -0.11 -0.23 -0.07 -0.12 0.09 0.02 0.05 0.33 0.09 0.18 -0.10 -0.03 -0.05 -0.36 -0.10 -0.19 0.18 0.05 0.10 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0.01 0.03 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 -0.01 0.02 0.01 0.02 -0.04 -0.01 -0.03 -0.03 -0.00 -0.02 -0.07 -0.02 -0.04 0.26 0.06 0.14 0.32 0.32 0.27 0.49 -0.12 0.18 0.08 0.02 0.04 0.13 0.10 -0.09 0.03 -0.05 0.17 -0.15 -0.03 -0.07 -0.21 -0.17 0.01 -0.17 0.08 -0.19 -0.24 -0.05 -0.12 0.21 0.06 0.11 0.22 0.06 0.12 0.23 0.06 0.12 -0.04 -0.01 -0.02 0.30 0.08 0.16 -0.01 -0.00 -0.01 0.30 0.08 0.16 -0.22 -0.06 -0.12 -0.11 -0.03 -0.06 -0.08 -0.02 -0.04 -0.49 -0.14 -0.26 -0.12 -0.03 -0.06 -0.07 -0.02 -0.04 -0.06 -0.00 -0.07 -0.08 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.06 0.06 -0.01 -0.04 0.01 0.01 0.01 0.02 -0.07 -0.14 -0.13 0.04 0.09 0.17 0.05 0.09 -0.02 0.03 0.00 -0.01 0.02 -0.01 -0.03 0.02 0.02 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.02 -0.00 0.04 -0.04 0.03 0.03 -0.00 -0.01 0.03 0.02 -0.02 -0.01 -0.03 -0.01 0.05 0.01 -0.03 0.04 0.01 -0.01 0.02 0.08 -0.03 -0.03 0.09 0.05 0.05 0.18 -0.07 -0.07 -0.03 -0.03 -0.10 -0.04 -0.10 -0.18 -0.12 0.04 -0.12 0.00 0.04 0.01 0.02 -0.17 -0.41 -0.44 0.10 0.31 0.46 0.24 0.25 0.03 -0.08 -0.02 0.01 -0.06 0.00 0.05 -0.06 -0.07 0.00 0.01 -0.01 -0.01 -0.07 0.04 0.05 0.01 -0.10 0.07 -0.09 -0.09 0.03 0.04 -0.06 -0.02 0.05 0.03 0.06 0.02 -0.14 0.03 0.08 -0.07 0.01 0.04 -0.02 -0.07 0.12 0.15 -0.07 0.15 0.22 0.01 0.07 0.14 -0.14 0.01 0.13 -0.18 -0.10 0.14 -0.23 0.02 0.19 0.04 -0.08 -0.01 0.11 -0.17 -0.44 -0.23 0.03 0.09 0.41 -0.18 0.22 -0.00 0.17 -0.09 0.07 0.11 -0.18 -0.02 0.16 -0.03 0.10 -0.03 -0.18 0.11 0.16 -0.29 -0.00 0.02 -0.00 -0.06 0.20 0.02 0.07 -0.06 -0.09 0.15 -0.08 -0.23 -0.05 -0.03 0.10 0.08 -0.16 -0.07 -0.02 0.02 0.03 -0.02 -0.08 0.08 -0.02 -0.06 0.05 -0.02 -0.06 0.06 -0.03 -0.15 0.13 -0.03 -0.15 0.14 -0.03 -0.16 0.13 -0.09 -0.13 0.22 -0.11 -0.15 0.31 -0.10 -0.17 0.28 -0.13 -0.01 0.19 0.02 -0.11 0.03 -0.01 -0.09 0.07 0.04 -0.10 -0.01 -0.03 0.00 0.06 -0.04 -0.12 0.12 0.03 -0.01 -0.05 0.07 -0.14 -0.06 -0.01 0.03 0.00 -0.07 0.04 0.11 0.05 0.01 -0.11 -0.02 0.09 -0.01 -0.02 0.19 -0.05 0.05 0.06 -0.11 0.09 0.13 -0.23 0.09 0.14 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