Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 266.14549999999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;1;2;3;4;5;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5952,.6872,.0647;7.029,1.5027,.136;1.9076,-2.2633,-.1836;-7.0807,.4039,.0818;-5.7584,2.1512,.2151;.9161,-.1974,-.0661;-.3209,-.75,-.0977;-5.9152,.8987,.1103;3.3306,-.3725,-.048;-2.6985,-.2988,-.0298;4.4335,-1.0548,.4652;3.4703,.9401,-.4988;-3.2391,-1.5239,-.127;2.0352,-1.0307,-.1134;-4.8009,.0619,.0266;5.6763,-.4244,.5277;4.7131,1.5704,-.4365;5.8161,.8881,.0768;-4.6359,-1.2987,-.0906;-1.283,.1104,-.0124;4.3433,-2.0768,.8243;2.646,1.4975,-.9339;-2.7306,-2.4732,-.2137;-5.4199,-2.0411,-.1441;6.5278,-.9666,.9302;4.8179,2.5907,-.7956;-1.0963,1.1969,.0771;.9716,.8095,.0467;7.6767,.8853,.5171; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=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=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=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=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 19 20 10 15 18 29 14 8 8 7 14 28 20 15 11 12 14 13 20 16 21 17 22 19 23 19 18 25 18 26 24 27 1.3361 1.3587 1.361 0.9726 1.2412 1.2665 1.2666 1.3552 1.3961 1.0147 1.2935 1.396 1.3947 1.3949 1.4545 1.3426 1.4736 1.3949 1.087 1.3949 1.086 1.4153 1.0804 1.3756 1.3948 1.0868 1.3949 1.0867 1.0811 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 18 7 7 14 6 4 4 5 11 11 12 1 1 13 9 9 16 9 9 17 10 10 19 3 3 6 1 1 8 11 11 18 12 12 18 2 2 16 13 13 15 7 7 10 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 29 14 28 28 20 5 15 15 12 14 14 13 20 20 16 21 21 17 22 22 19 23 23 6 9 9 8 19 19 18 25 25 18 26 26 16 17 17 15 24 24 10 27 27 104.7107 108.8967 119.1775 117.2028 123.519 113.9631 120.1397 119.9343 119.926 120.0042 119.9624 120.0333 114.0962 116.0349 129.8689 119.9948 121.0564 118.9485 120.0008 122.4412 117.5305 104.4972 128.1746 127.3282 120.8154 122.9226 116.2502 115.5154 110.5575 133.927 120.004 119.2875 120.7084 119.9966 119.697 120.305 120.0122 119.9883 119.9994 106.1384 127.2426 126.6189 121.9369 122.2212 115.8418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 10 10 29 29 14 28 7 7 28 28 6 6 4 4 5 5 12 12 14 14 11 11 14 14 11 11 12 12 1 1 20 20 1 1 13 13 9 9 21 21 9 9 22 22 10 10 23 23 1 1 8 8 11 11 25 25 12 12 26 26 1 1 1 1 2 2 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 10 10 15 15 18 18 7 7 14 14 14 14 20 20 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 13 20 8 19 16 17 20 20 3 9 3 9 10 27 1 19 1 19 16 21 16 21 17 22 17 22 3 6 3 6 19 23 19 23 7 27 7 27 18 25 18 25 18 26 18 26 15 24 15 24 13 24 13 24 2 17 2 17 2 16 2 16 0.0066 -179.9925 -179.9616 0.0004 -0.0514 -179.9686 178.2363 1.7551 0.0013 -178.7816 176.2472 -2.5358 179.9889 0.0425 179.9539 0.0032 -0.0729 179.9764 0.0039 179.7916 179.9722 -0.2401 0.0064 178.0507 -179.9619 -1.9177 -25.7234 153.0314 154.2449 -27.0003 -0.0106 179.9965 179.9884 -0.0046 -179.9664 -0.0168 0.0346 179.9842 -0.0109 179.9671 -179.803 0.1749 -0.0097 179.567 -178.1484 1.4283 0.01 179.9834 -179.997 -0.0236 -0.0066 -179.9802 179.9458 -0.0278 -179.9096 0.0075 0.1127 -179.9701 179.9199 0.0027 0.3458 -179.5714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.01112 0.01320 0.01703 0.01742 0.01886 0.01916 0.02059 0.02085 0.02132 0.02147 0.02155 0.02158 0.02159 0.02162 0.02165 0.02185 0.02189 0.02212 0.02256 0.02383 0.02652 0.03480 0.04713 0.05096 0.11659 0.12751 0.14712 0.15076 0.15906 0.15936 0.15997 0.16010 0.16018 0.16033 0.17279 0.20755 0.21574 0.22127 0.22624 0.23084 0.23629 0.23911 0.24038 0.24881 0.25029 0.25122 0.25523 0.29882 0.31052 0.31595 0.33156 0.35172 0.35186 0.35197 0.35229 0.35885 0.35964 0.36319 0.38079 0.39568 0.41706 0.42182 0.42961 0.44979 0.45451 0.46127 0.46450 0.46582 0.47022 0.47863 0.48831 0.50455 0.52641 0.52853 0.53136 0.55680 0.73619 0.78338 0.80854 0.86510 -6.33955147e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.57883 2.56028 2.56507 1.82982 2.31551 2.34381 2.33787 2.54435 2.63252 1.92097 2.43756 2.66883 2.65296 2.65824 2.81258 2.61428 2.72409 2.62352 2.04917 2.62432 2.05129 2.66703 2.03921 2.59569 2.65104 2.05321 2.64981 2.04950 2.03847 2.06625 1.85140 1.91809 2.10003 2.08498 2.09337 2.04664 2.17880 2.03558 2.06881 2.06925 2.04777 2.16579 1.92225 2.02219 2.33875 2.11371 2.07173 2.09774 2.10895 2.11162 2.06193 1.86099 2.19533 2.22687 2.12394 2.15091 2.00824 2.04885 1.94976 2.28457 2.08878 2.09976 2.09465 2.09229 2.11159 2.07924 2.14282 2.04712 2.09323 1.84038 2.24007 2.20273 2.07942 2.15998 2.04379 0.00006 3.14136 3.14115 0.00005 0.00916 -3.12639 3.08008 0.04379 -0.07194 3.08450 2.96384 -0.16291 3.13379 -0.00613 -3.14072 0.00027 0.00090 -3.14130 0.02063 -3.12587 3.13398 -0.01251 -0.01381 3.08739 -3.12511 -0.02391 -0.35932 2.76717 2.75232 -0.40437 -0.00014 3.14153 -3.14137 0.00030 -3.13893 0.00111 0.00228 -3.14087 -0.01251 3.12987 3.13406 -0.00674 -0.00095 3.12838 -3.10328 0.02605 0.00017 3.14157 -3.14151 -0.00011 -0.00014 -3.14154 -3.14116 0.00062 -3.13810 -0.00270 0.00270 3.13810 -3.13809 0.00937 0.01553 -3.12020 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.57883 2.56028 2.56507 1.82982 2.31551 2.34381 2.33787 2.54435 2.63252 1.92097 2.43756 2.66883 2.65296 2.65824 2.81258 2.61428 2.72409 2.62352 2.04917 2.62432 2.05129 2.66703 2.03921 2.59569 2.65104 2.05321 2.64981 2.04950 2.03847 2.06625 1.85140 1.91809 2.10003 2.08498 2.09337 2.04664 2.17880 2.03558 2.06881 2.06925 2.04777 2.16579 1.92225 2.02219 2.33875 2.11371 2.07173 2.09774 2.10895 2.11162 2.06193 1.86099 2.19533 2.22687 2.12394 2.15091 2.00824 2.04885 1.94976 2.28457 2.08878 2.09976 2.09465 2.09229 2.11159 2.07924 2.14282 2.04712 2.09323 1.84038 2.24007 2.20273 2.07942 2.15998 2.04379 0.00006 3.14136 3.14116 0.00006 0.00916 -3.12639 3.08007 0.04379 -0.07193 3.08450 2.96384 -0.16290 3.13380 -0.00613 -3.14072 0.00027 0.00090 -3.14130 0.02063 -3.12587 3.13398 -0.01251 -0.01382 3.08739 -3.12512 -0.02391 -0.35932 2.76717 2.75233 -0.40437 -0.00014 3.14153 -3.14137 0.00030 -3.13893 0.00111 0.00228 -3.14086 -0.01251 3.12987 3.13406 -0.00674 -0.00095 3.12838 -3.10328 0.02605 0.00017 3.14157 -3.14150 -0.00011 -0.00014 -3.14155 -3.14116 0.00062 -3.13810 -0.00271 0.00270 3.13810 -3.13809 0.00937 0.01553 -3.12020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.150150e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 19 20 10 15 18 29 14 8 8 7 14 28 20 15 11 12 14 13 20 16 21 17 22 19 23 19 18 25 18 26 24 27 1.3647 1.3548 1.3574 0.9683 1.2253 1.2403 1.2371 1.3464 1.3931 1.0165 1.2899 1.4123 1.4039 1.4067 1.4884 1.3834 1.4415 1.3883 1.0844 1.3887 1.0855 1.4113 1.0791 1.3736 1.4029 1.0865 1.4022 1.0845 1.0787 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 18 7 7 14 6 4 4 5 11 11 12 1 1 13 9 9 16 9 9 17 10 10 19 3 3 6 1 1 8 11 11 18 12 12 18 2 2 16 13 13 15 7 7 10 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 29 14 28 28 20 5 15 15 12 14 14 13 20 20 16 21 21 17 22 22 19 23 23 6 9 9 8 19 19 18 25 25 18 26 26 16 17 17 15 24 24 10 27 27 106.0775 109.8984 120.3226 119.4607 119.941 117.2638 124.8358 116.6301 118.5341 118.559 117.3287 124.0908 110.1366 115.8627 134.0007 121.1065 118.7011 120.1918 120.8339 120.9869 118.1401 106.6266 125.7832 127.5901 121.6926 123.238 115.0635 117.3905 111.7131 130.8964 119.6782 120.3072 120.0146 119.8792 120.9854 119.1317 122.7745 117.2914 119.9332 105.4461 128.3467 126.2072 119.1419 123.7577 117.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 10 10 29 29 14 28 7 7 28 28 6 6 4 4 5 5 12 12 14 14 11 11 14 14 11 11 12 12 1 1 20 20 1 1 13 13 9 9 21 21 9 9 22 22 10 10 23 23 1 1 8 8 11 11 25 25 12 12 26 1 1 1 1 2 2 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 10 10 15 15 18 18 7 7 14 14 14 14 20 20 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 13 20 8 19 16 17 20 20 3 9 3 9 10 27 1 19 1 19 16 21 16 21 17 22 17 22 3 6 3 6 19 23 19 23 7 27 7 27 18 25 18 25 18 26 18 26 15 24 15 24 13 24 13 24 2 17 2 17 2 16 2 0.0034 179.9866 179.9749 0.003 0.5247 -179.129 176.4754 2.509 -4.1217 176.7288 169.8157 -9.3338 179.5529 -0.3515 -179.9501 0.0154 0.0515 -179.9831 1.1819 -179.099 179.564 -0.7169 -0.7915 176.8945 -179.0559 -1.3698 -20.5875 158.5473 157.6965 -23.1687 -0.0082 179.9963 -179.9872 0.0173 -179.8472 0.0635 0.1309 -179.9585 -0.7168 179.3285 179.5682 -0.3864 -0.0547 179.2431 -177.8051 1.4927 0.0096 179.9985 -179.995 -0.006 -0.0079 -179.9972 -179.9749 0.0358 -179.7999 -0.155 0.1549 179.7998 -179.7994 0.5366 0.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14549999999986 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-0.001154812 0.001035047 0.018329586 0.002637754 0.032490302 -0.004237260 -0.000753770 0.009619736 -0.031042031 -0.002796191 -0.002114041 -0.011404447 -0.001285463 -0.007510256 0.011117523 -0.000396276 -0.043792873 0.032429118 0.003311708 -0.003921182 0.008309531 -0.000735895 0.068509459 0.020993243 0.001035146 0.013542437 -0.001178046 0.001637314 0.015720813 0.011655603 -0.000396862 -0.028867137 -0.025233486 -0.001777896 -0.016673333 -0.030802015 0.000188433 -0.000915074 0.001505759 0.000113015 -0.010232341 -0.011716036 0.001956966 -0.005701102 0.007246152 -0.004314807 0.010001324 -0.002468513 0.003397009 -0.009391593 -0.007450188 -0.000544646 -0.012787700 0.005681539 0.000699701 -0.003146014 0.001941383 -0.001769159 0.000423677 -0.002233538 0.000215675 0.000534513 0.002240620 0.000192830 -0.000485244 0.002044751 0.000184727 0.000552852 0.001238982 -0.000040414 0.002061092 -0.001313602 0.000682925 -0.002312412 -0.007175668 -0.000555202 0.005867407 0.000005915 0.001614149 -0.002433481 0.003693013 -0.001943001 0.068509459 0.013284382 3 -1002.95376833 PT19679.100S 2021-11-12T00:43:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.451196 -0.569992 -0.551556 -0.441374 -0.435079 -0.404873 -0.235555 0.262886 0.047342 0.343849 -0.106655 -0.127877 -0.119169 0.562978 0.554331 -0.153771 -0.128141 0.349875 -0.077883 0.080119 0.121577 0.124327 0.160987 0.166759 0.122450 0.116727 0.137439 0.300261 0.351215 -0.00000 -14.58413 -14.41664 -14.40124 -10.30848 -10.30494 -10.28623 -10.26773 -10.25467 -10.23301 -10.21964 -10.21188 -10.20808 -10.20677 -10.20086 -10.19907 -1.23180 -1.15545 -1.07307 -1.06831 -1.05481 -1.01752 -0.87934 -0.86252 -0.84809 -0.82603 -0.76739 -0.76280 -0.73347 -0.66494 -0.64973 -0.63729 -0.61810 -0.60461 -0.58333 -0.57221 -0.55592 -0.54800 -0.54716 -0.52850 -0.51443 -0.50075 -0.48409 -0.47725 -0.45824 -0.44980 -0.44607 -0.44409 -0.43430 -0.43257 -0.42110 -0.41507 -0.40718 -0.38958 -0.38249 -0.34980 -0.34237 -0.32154 -0.32080 -0.31372 -0.31256 -0.30072 -0.29859 -0.27452 -0.26736 -0.24089 -0.22977 -0.10648 -0.05792 -0.02652 -0.01618 0.03912 0.05836 0.07491 0.08128 0.08303 0.09612 0.11404 0.11858 0.14435 0.14987 0.15809 0.16056 0.17473 0.17638 0.19517 0.20868 0.21676 0.23204 0.24256 0.24595 0.27006 0.28415 0.29812 0.31341 0.32545 0.32983 0.33484 0.36551 0.38238 0.39952 0.42717 0.43398 0.48262 0.49269 0.49541 0.49945 0.50720 0.51971 0.52682 0.53048 0.54484 0.54908 0.55602 0.56224 0.57331 0.58103 0.58269 0.58434 0.58914 0.59701 0.60259 0.60638 0.60875 0.62088 0.63486 0.64228 0.64903 0.66845 0.67457 0.68836 0.69822 0.72715 0.73618 0.74808 0.75354 0.76531 0.77228 0.78437 0.78655 0.79562 0.80223 0.80554 0.81315 0.81973 0.82135 0.83148 0.83964 0.86167 0.87206 0.89410 0.89861 0.90917 0.92422 0.93298 0.93594 0.94832 0.95634 0.96222 0.96803 0.97436 0.98788 0.99640 1.00690 1.01458 1.02511 1.03002 1.05362 1.08355 1.09614 1.11464 1.14201 1.15427 1.16440 1.17386 1.18107 1.20278 1.21399 1.21710 1.22956 1.25875 1.27791 1.29117 1.29762 1.30828 1.31329 1.31557 1.32241 1.32395 1.35095 1.37476 1.37926 1.38738 1.39277 1.39518 1.40760 1.41082 1.44957 1.45753 1.47368 1.51157 1.52965 1.53664 1.57776 1.58219 1.60075 1.64750 1.67200 1.70346 1.70889 1.73044 1.74336 1.76551 1.77222 1.77975 1.79571 1.80289 1.81126 1.81463 1.83663 1.84502 1.84821 1.85399 1.87220 1.88790 1.89819 1.89869 1.90050 1.91072 1.92416 1.94692 1.94984 1.95892 1.96327 1.97503 1.98381 2.01021 2.01980 2.03066 2.04983 2.06133 2.06603 2.07690 2.12210 2.12757 2.13798 2.15614 2.17127 2.19181 2.19867 2.24144 2.25520 2.26768 2.27357 2.28555 2.29419 2.32206 2.33063 2.33757 2.34514 2.35374 2.35931 2.39730 2.39998 2.40747 2.42203 2.42669 2.45787 2.46757 2.48350 2.49393 2.49537 2.50805 2.52528 2.54312 2.55784 2.56506 2.58059 2.59473 2.60328 2.61068 2.63999 2.64698 2.66413 2.67954 2.68486 2.69420 2.70218 2.71661 2.72352 2.74778 2.76563 2.79515 2.80860 2.82519 2.86330 2.86867 2.87086 2.89638 2.92821 2.94810 2.95332 3.01729 3.03313 3.04196 3.06186 3.08182 3.14570 3.17554 3.18067 3.24491 3.28458 3.32488 3.35256 3.38577 3.44718 3.49329 3.51276 3.56748 3.66928 3.71250 3.82688 3.83276 3.86074 4.00742 4.04031 4.05547 4.05955 4.10513 4.14368 4.15112 4.18003 4.29621 4.31774 4.40848 4.42211 4.43662 4.58270 4.64137 4.74510 4.83835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.466813 -0.563403 -0.536535 -0.438791 -0.435204 -0.400406 -0.239794 0.325311 0.027744 0.339650 -0.110923 -0.131528 -0.134270 0.574763 0.533611 -0.143278 -0.122356 0.337088 -0.077405 0.076490 0.119495 0.119344 0.151568 0.163579 0.120880 0.117015 0.143687 0.300219 0.350264 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8707 0.8016 0.5636 8.9247 -123.3205 -118.3905 -111.2006 20.1795 8.3037 -1.9580 -5.6833 -0.7533 6.4366 20.1795 8.3037 -1.9580 689.8558 1.1706 -1.7610 -11.3793 -162.9519 42.3767 -13.9849 2.3193 -5.0894 -7.2922 -13498.1619 -972.6949 -146.1711 237.3330 435.3789 78.4771 14.1513 -30.3160 26.0917 -2542.9918 -2206.1136 -178.9074 -31.3814 2.9198 -36.7457 0 -1002.9537683 8.992E-9 1.666E-6 -4.2253763,-0.5600679,4.7854442,15.0029601,6.17358,-1.4557259 C01 [X(C12H9N3O5)] 3.4900031 0.315367 0.2217486 0.000000402 0.000002295 0.000001690 0.000000722 -0.000003495 -0.000001962 -0.000001163 -0.000000606 -0.000000701 0.000000343 0.000004368 0.000002626 0.000001226 0.000003925 0.000002466 0.000000172 -0.000000083 0.000000091 -0.000000546 0.000000351 0.000000134 -0.000000002 0.000002738 0.000002183 -0.000000224 -0.000001492 -0.000000903 -0.000000053 0.000001535 0.000001223 -0.000000419 -0.000002025 -0.000001452 0.000000475 -0.000001523 -0.000000844 -0.000000796 0.000002198 0.000000989 -0.000000550 -0.000000756 -0.000000587 -0.000000027 0.000002981 0.000001630 -0.000000134 -0.000002811 -0.000001746 0.000000723 -0.000002153 -0.000001157 0.000000544 -0.000002840 -0.000001564 -0.000000718 0.000002967 0.000001740 0.000000305 0.000001201 0.000000239 -0.000000815 -0.000002070 -0.000001485 0.000000563 -0.000000997 -0.000000486 -0.000001444 0.000001782 0.000000745 -0.000001164 0.000003226 0.000001718 -0.000000297 -0.000003276 -0.000002107 0.000001081 -0.000002208 -0.000001092 0.000000752 0.000000925 0.000000862 0.000000504 -0.000000262 -0.000000006 0.000000538 -0.000003895 -0.000002243 266.14549999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;1;2;3;4;5;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6605,.6965,.0702;7.1167,1.4082,.0015;1.8567,-2.1937,.0454;-7.0928,.1761,-.0216;-5.9263,2.0257,.179;.8958,-.1172,.028;-.3552,-.6119,-.0276;-6.0227,.7987,.0534;3.3201,-.3034,.0119;-2.6842,-.2532,-.015;4.4229,-1.0457,.4634;3.5361,1.0064,-.4534;-3.2508,-1.508,-.1496;1.9925,-.9761,.0239;-4.8384,.032,-.0113;5.6987,-.4984,.4773;4.8091,1.5615,-.4517;5.897,.8128,.0196;-4.6498,-1.3218,-.1469;-1.3281,.2315,.05;4.2612,-2.0608,.8087;2.7204,1.5974,-.8579;-2.7107,-2.438,-.2381;-5.4244,-2.0677,-.2321;6.5413,-1.0808,.8397;4.9804,2.5667,-.8212;-1.1896,1.3102,.1624;1.0332,.8805,.1657;7.7878,.7949,.3348; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14549999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;1;2;3;4;5;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6605,.6965,.0702;7.1167,1.4082,.0015;1.8567,-2.1937,.0454;-7.0928,.1761,-.0216;-5.9263,2.0257,.179;.8958,-.1172,.028;-.3552,-.6119,-.0276;-6.0227,.7987,.0534;3.3201,-.3034,.0119;-2.6842,-.2532,-.015;4.4229,-1.0457,.4634;3.5361,1.0064,-.4534;-3.2508,-1.508,-.1496;1.9925,-.9761,.0239;-4.8384,.032,-.0113;5.6987,-.4984,.4773;4.8091,1.5615,-.4517;5.897,.8128,.0196;-4.6498,-1.3218,-.1469;-1.3281,.2315,.05;4.2612,-2.0608,.8087;2.7204,1.5974,-.8579;-2.7107,-2.438,-.2381;-5.4244,-2.0677,-.2321;6.5413,-1.0808,.8397;4.9804,2.5667,-.8212;-1.1896,1.3102,.1624;1.0332,.8805,.1657;7.7878,.7949,.3348; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 19 20 10 15 18 29 14 8 8 7 14 28 20 15 11 12 14 13 20 16 21 17 22 19 23 19 18 25 18 26 24 27 1.3647 1.3548 1.3574 0.9683 1.2253 1.2403 1.2371 1.3464 1.3931 1.0165 1.2899 1.4123 1.4039 1.4067 1.4884 1.3834 1.4415 1.3883 1.0844 1.3887 1.0855 1.4113 1.0791 1.3736 1.4029 1.0865 1.4022 1.0845 1.0787 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 18 7 7 14 6 4 4 5 11 11 12 1 1 13 9 9 16 9 9 17 10 10 19 3 3 6 1 1 8 11 11 18 12 12 18 2 2 16 13 13 15 7 7 10 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 29 14 28 28 20 5 15 15 12 14 14 13 20 20 16 21 21 17 22 22 19 23 23 6 9 9 8 19 19 18 25 25 18 26 26 16 17 17 15 24 24 10 27 27 106.0775 109.8984 120.3226 119.4607 119.941 117.2638 124.8358 116.6301 118.5341 118.559 117.3287 124.0908 110.1366 115.8627 134.0007 121.1065 118.7011 120.1918 120.8339 120.9869 118.1401 106.6266 125.7832 127.5901 121.6926 123.238 115.0635 117.3905 111.7131 130.8964 119.6782 120.3072 120.0146 119.8792 120.9854 119.1317 122.7745 117.2914 119.9332 105.4461 128.3467 126.2072 119.1419 123.7577 117.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 10 10 29 29 14 28 7 7 28 28 6 6 4 4 5 5 12 12 14 14 11 11 14 14 11 11 12 12 1 1 20 20 1 1 13 13 9 9 21 21 9 9 22 22 10 10 23 23 1 1 8 8 11 11 25 25 12 12 26 26 1 1 1 1 2 2 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 10 10 15 15 18 18 7 7 14 14 14 14 20 20 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 13 20 8 19 16 17 20 20 3 9 3 9 10 27 1 19 1 19 16 21 16 21 17 22 17 22 3 6 3 6 19 23 19 23 7 27 7 27 18 25 18 25 18 26 18 26 15 24 15 24 13 24 13 24 2 17 2 17 2 16 2 16 0.0034 179.9866 179.9749 0.003 0.5247 -179.129 176.4754 2.509 -4.1217 176.7288 169.8157 -9.3338 179.5529 -0.3515 -179.9501 0.0154 0.0515 -179.9831 1.1819 -179.099 179.564 -0.7169 -0.7915 176.8945 -179.0559 -1.3698 -20.5875 158.5473 157.6965 -23.1687 -0.0082 179.9963 -179.9872 0.0173 -179.8472 0.0635 0.1309 -179.9585 -0.7168 179.3285 179.5682 -0.3864 -0.0547 179.2431 -177.8051 1.4927 0.0096 179.9985 -179.995 -0.006 -0.0079 -179.9972 -179.9749 0.0358 -179.7999 -0.155 0.1549 179.7998 -179.7994 0.5366 0.8898 -178.7742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00487 0.00569 0.00656 0.00760 0.00778 0.01212 0.01268 0.01295 0.01500 0.01563 0.01661 0.01784 0.02048 0.02056 0.02199 0.02208 0.02318 0.02781 0.02801 0.03200 0.03360 0.04193 0.04742 0.04998 0.05254 0.09212 0.10129 0.10962 0.11214 0.11662 0.11811 0.11929 0.12617 0.13205 0.14984 0.16805 0.17466 0.17583 0.18508 0.19104 0.19644 0.19716 0.20151 0.21128 0.22247 0.22471 0.23995 0.25647 0.26785 0.27935 0.28187 0.31950 0.33033 0.34433 0.34484 0.34974 0.35951 0.36343 0.36624 0.36985 0.37960 0.38215 0.39031 0.40040 0.40698 0.41311 0.42386 0.43851 0.44568 0.44883 0.45225 0.46078 0.48783 0.49127 0.51955 0.52102 0.52204 0.58092 0.70230 0.73345 0.81400 Angle between quadratic step and forces= 53.79 degrees. 1 2 0.00000896 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.57883 2.56028 2.56507 1.82982 2.31551 2.34381 2.33787 2.54435 2.63252 1.92097 2.43756 2.66883 2.65296 2.65824 2.81258 2.61428 2.72409 2.62352 2.04917 2.62432 2.05129 2.66703 2.03921 2.59569 2.65104 2.05321 2.64981 2.04950 2.03847 2.06625 1.85140 1.91809 2.10003 2.08498 2.09337 2.04664 2.17880 2.03558 2.06881 2.06925 2.04777 2.16579 1.92225 2.02219 2.33875 2.11371 2.07173 2.09774 2.10895 2.11162 2.06193 1.86099 2.19533 2.22687 2.12394 2.15091 2.00824 2.04885 1.94976 2.28457 2.08878 2.09976 2.09465 2.09229 2.11159 2.07924 2.14282 2.04712 2.09323 1.84038 2.24007 2.20273 2.07942 2.15998 2.04379 0.00006 3.14136 3.14115 0.00005 0.00916 -3.12639 3.08008 0.04379 -0.07194 3.08450 2.96384 -0.16291 3.13379 -0.00613 -3.14072 0.00027 0.00090 -3.14130 0.02063 -3.12587 3.13398 -0.01251 -0.01381 3.08739 -3.12511 -0.02391 -0.35932 2.76717 2.75232 -0.40437 -0.00014 3.14153 -3.14137 0.00030 -3.13893 0.00111 0.00228 -3.14087 -0.01251 3.12987 3.13406 -0.00674 -0.00095 3.12838 -3.10328 0.02605 0.00017 3.14157 -3.14151 -0.00011 -0.00014 -3.14154 -3.14116 0.00062 -3.13810 -0.00270 0.00270 3.13810 -3.13809 0.00937 0.01553 -3.12020 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 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 0.00001 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 0.00001 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 2.57883 2.56028 2.56507 1.82982 2.31551 2.34381 2.33787 2.54435 2.63252 1.92097 2.43756 2.66883 2.65296 2.65824 2.81258 2.61428 2.72409 2.62352 2.04917 2.62432 2.05129 2.66703 2.03921 2.59569 2.65104 2.05321 2.64981 2.04950 2.03847 2.06625 1.85140 1.91809 2.10003 2.08498 2.09337 2.04664 2.17880 2.03558 2.06881 2.06924 2.04777 2.16579 1.92225 2.02218 2.33875 2.11371 2.07173 2.09774 2.10895 2.11162 2.06193 1.86099 2.19533 2.22687 2.12394 2.15091 2.00824 2.04885 1.94976 2.28457 2.08878 2.09976 2.09465 2.09229 2.11159 2.07924 2.14282 2.04712 2.09323 1.84038 2.24007 2.20273 2.07942 2.15998 2.04379 0.00006 3.14136 3.14116 0.00005 0.00916 -3.12639 3.08008 0.04379 -0.07194 3.08450 2.96384 -0.16290 3.13380 -0.00613 -3.14072 0.00027 0.00090 -3.14130 0.02063 -3.12587 3.13398 -0.01251 -0.01382 3.08739 -3.12512 -0.02391 -0.35932 2.76717 2.75232 -0.40437 -0.00014 3.14153 -3.14137 0.00030 -3.13893 0.00111 0.00228 -3.14086 -0.01251 3.12987 3.13406 -0.00674 -0.00095 3.12838 -3.10328 0.02605 0.00017 3.14157 -3.14151 -0.00011 -0.00014 -3.14154 -3.14116 0.00062 -3.13810 -0.00271 0.00270 3.13810 -3.13809 0.00937 0.01553 -3.12020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000037 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.727947e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 19 20 10 15 18 29 14 8 8 7 14 28 20 15 11 12 14 13 20 16 21 17 22 19 23 19 18 25 18 26 24 27 1.3647 1.3548 1.3574 0.9683 1.2253 1.2403 1.2371 1.3464 1.3931 1.0165 1.2899 1.4123 1.4039 1.4067 1.4884 1.3834 1.4415 1.3883 1.0844 1.3887 1.0855 1.4113 1.0791 1.3736 1.4029 1.0865 1.4022 1.0845 1.0787 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 18 7 7 14 6 4 4 5 11 11 12 1 1 13 9 9 16 9 9 17 10 10 19 3 3 6 1 1 8 11 11 18 12 12 18 2 2 16 13 13 15 7 7 10 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 29 14 28 28 20 5 15 15 12 14 14 13 20 20 16 21 21 17 22 22 19 23 23 6 9 9 8 19 19 18 25 25 18 26 26 16 17 17 15 24 24 10 27 27 106.0775 109.8984 120.3226 119.4607 119.941 117.2638 124.8358 116.6301 118.5341 118.559 117.3287 124.0908 110.1366 115.8627 134.0007 121.1065 118.7011 120.1918 120.8339 120.9869 118.1401 106.6266 125.7832 127.5901 121.6926 123.238 115.0635 117.3905 111.7131 130.8964 119.6782 120.3072 120.0146 119.8792 120.9854 119.1317 122.7745 117.2914 119.9332 105.4461 128.3467 126.2072 119.1419 123.7577 117.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 10 10 29 29 14 28 7 7 28 28 6 6 4 4 5 5 12 12 14 14 11 11 14 14 11 11 12 12 1 1 20 20 1 1 13 13 9 9 21 21 9 9 22 22 10 10 23 23 1 1 8 8 11 11 25 25 12 12 26 1 1 1 1 2 2 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 10 10 15 15 18 18 7 7 14 14 14 14 20 20 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 13 20 8 19 16 17 20 20 3 9 3 9 10 27 1 19 1 19 16 21 16 21 17 22 17 22 3 6 3 6 19 23 19 23 7 27 7 27 18 25 18 25 18 26 18 26 15 24 15 24 13 24 13 24 2 17 2 17 2 16 2 0.0034 179.9866 179.9749 0.003 0.5247 -179.129 176.4754 2.509 -4.1217 176.7288 169.8157 -9.3338 179.5529 -0.3515 -179.9501 0.0154 0.0515 -179.9831 1.1819 -179.099 179.564 -0.7169 -0.7915 176.8945 -179.0559 -1.3698 -20.5875 158.5473 157.6965 -23.1687 -0.0082 179.9963 -179.9872 0.0173 -179.8472 0.0635 0.1309 -179.9585 -0.7168 179.3285 179.5682 -0.3864 -0.0547 179.2431 -177.8051 1.4927 0.0096 179.9985 -179.995 -0.006 -0.0079 -179.9972 -179.9749 0.0358 -179.7999 -0.155 0.1549 179.7998 -179.7994 0.5366 0.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 29 29 29 1.00e+00 60 F 0.000000 10.800939 0.000000 6.228462 6.375193 0.000000 3.472719 14.262863 9.258218 0.000000 2.629110 13.058818 8.854150 2.195871 0.000000 4.628546 6.405320 2.288138 7.994088 7.152253 0.000000 3.556140 7.740299 2.720351 6.783469 6.167299 1.346413 0.000000 2.364464 13.153672 8.428526 1.240290 1.237146 6.978870 5.840918 0.000000 7.052124 4.164605 2.390774 10.424008 9.536681 2.431562 3.688513 9.407700 0.000000 1.364657 9.940761 4.938562 4.429451 3.967586 3.582796 2.356445 3.500960 6.004595 0.000000 8.278335 3.673088 2.842154 11.590459 10.799015 3.673174 4.822838 10.615082 1.403885 7.167116 0.000000 7.222326 3.631678 3.648255 10.670050 9.538134 2.909614 4.235936 9.574523 1.406678 6.361703 2.416156 0.000000 2.252994 10.770971 5.157088 4.196820 4.444414 4.377236 3.033542 3.611837 6.682424 1.383417 7.712045 7.244147 0.000000 5.895469 5.651807 1.225316 9.158208 8.470067 1.393069 2.376422 8.209431 1.488352 4.732435 2.470752 2.557522 5.273137 0.000000 1.354841 12.034092 7.055630 2.259014 2.279100 5.736236 4.529186 1.412286 8.165454 2.173003 9.335852 8.442618 2.216121 6.905012 0.000000 9.443923 2.423254 4.221521 12.818951 11.899533 4.838922 6.076004 11.800540 2.431486 8.400900 1.388305 2.794111 9.028087 3.764220 10.561727 0.000000 8.529638 2.356717 4.802616 11.989955 10.763874 4.285134 5.619079 10.870359 2.431020 7.722247 2.789968 1.388732 8.629936 3.820838 9.777902 2.428460 0.000000 9.558374 1.357377 5.036249 13.005476 11.886401 5.087014 6.412725 11.919783 2.808285 8.647250 2.413311 2.415570 9.439197 4.294816 10.763828 1.402871 1.402218 0.000000 2.258162 12.080019 6.567545 2.868359 3.597349 5.677599 4.354490 2.534036 8.036323 2.241212 9.097411 8.516124 1.411332 6.653540 1.373581 10.399967 9.893301 10.761989 0.000000 2.378346 8.526608 4.003131 5.765355 4.937447 2.251185 1.289901 4.728697 4.679105 1.441528 5.905623 4.951278 2.600481 3.533538 3.516452 7.077538 6.299704 7.248584 3.672194 0.000000 8.420281 4.565036 2.526211 11.601985 10.994532 3.963980 4.910209 10.700723 2.146845 7.223880 1.084377 3.395041 7.593061 2.634247 9.373089 2.148820 3.874263 3.399471 8.992534 6.088588 0.000000 6.510726 4.483511 3.991803 9.950822 8.719176 2.655979 3.876909 8.826717 2.174698 5.774527 3.410291 1.085494 6.767685 2.816124 7.765514 3.878783 2.128097 3.387667 7.959144 4.368181 4.305122 0.000000 3.289730 10.556057 4.582794 5.107153 5.517081 4.296969 2.987890 4.640094 6.402387 2.196386 7.302023 7.136810 1.079104 4.932209 3.267954 8.659828 8.519980 9.204799 2.239281 3.020096 7.060175 6.794619 0.000000 3.292923 13.016042 7.287558 2.803968 4.144411 6.619431 5.278049 2.942010 8.924103 3.293696 9.924619 9.475804 2.246007 7.501234 2.191082 11.255656 10.860222 11.684873 1.078711 4.705882 9.741397 8.953410 2.738862 0.000000 10.383964 2.688647 4.879969 13.718923 12.865674 5.784371 6.966616 12.728066 3.415445 9.301853 2.151813 3.880621 9.851210 4.622480 11.465561 1.086513 3.413192 2.161820 11.237073 8.017057 2.481936 4.965215 9.412927 12.054064 0.000000 8.885778 2.565730 5.759290 12.333505 10.965752 4.960695 6.261164 11.178475 3.418758 8.206528 3.874282 2.157686 9.209082 4.710937 10.172941 3.405361 1.084548 2.150149 10.407478 6.783025 4.958568 2.459305 9.194604 11.405462 4.301051 0.000000 2.547672 8.308466 4.644509 6.013973 4.790424 2.530691 2.104010 4.861329 4.792090 2.170165 6.094325 4.775362 3.505532 3.920784 3.870125 7.128707 6.035259 7.105486 4.358499 1.093413 6.441477 4.051143 4.064971 5.431379 8.120458 6.372943 0.000000 4.698279 6.108596 3.184893 8.158610 7.053053 1.016534 2.047552 7.057264 2.579818 3.890623 3.910085 2.581468 4.915034 2.094651 5.935229 4.874946 3.886176 4.866498 6.102841 2.451647 4.414141 2.099673 5.019269 7.109934 5.885550 4.404247 2.263945 0.000000 11.451790 0.968301 6.647773 14.897717 13.770066 6.958903 8.271619 13.813372 4.612016 10.530129 3.837548 4.329292 11.286705 6.067808 12.653964 2.461131 3.174761 1.916968 12.625650 9.137783 4.562496 5.267351 10.999981 13.530669 2.308012 3.515308 8.993828 6.757268 0.000000 1.3769578 0.0902996 0.0851337 1 -1002.95376833 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.16D-14 1.11D-09 XBig12= 7.84D+02 2.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.16D-14 1.11D-09 XBig12= 1.21D+02 2.33D+00. 87 vectors produced by pass 2 Test12= 2.16D-14 1.11D-09 XBig12= 1.18D+00 1.43D-01. 87 vectors produced by pass 3 Test12= 2.16D-14 1.11D-09 XBig12= 7.19D-03 1.47D-02. 87 vectors produced by pass 4 Test12= 2.16D-14 1.11D-09 XBig12= 2.12D-05 5.51D-04. 80 vectors produced by pass 5 Test12= 2.16D-14 1.11D-09 XBig12= 2.27D-08 1.96D-05. 29 vectors produced by pass 6 Test12= 2.16D-14 1.11D-09 XBig12= 1.95D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.11D-09 XBig12= 1.86D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 547 with 90 vectors. Isotropic polarizability for W= 0.000000 279.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8452.300S 2021-11-12T00:45:43.000 -14.58413 -14.41664 -14.40124 -10.30848 -10.30494 -10.28623 -10.26773 -10.25467 -10.23301 -10.21964 -10.21188 -10.20808 -10.20677 -10.20086 -10.19907 -1.23180 -1.15545 -1.07307 -1.06831 -1.05481 -1.01752 -0.87934 -0.86252 -0.84809 -0.82603 -0.76739 -0.76280 -0.73347 -0.66494 -0.64973 -0.63729 -0.61810 -0.60461 -0.58333 -0.57221 -0.55592 -0.54800 -0.54716 -0.52850 -0.51443 -0.50075 -0.48409 -0.47725 -0.45824 -0.44980 -0.44607 -0.44409 -0.43430 -0.43257 -0.42110 -0.41507 -0.40718 -0.38958 -0.38249 -0.34980 -0.34237 -0.32154 -0.32080 -0.31372 -0.31256 -0.30072 -0.29859 -0.27452 -0.26736 -0.24089 -0.22977 -0.10648 -0.05792 -0.02652 -0.01618 0.03912 0.05836 0.07491 0.08128 0.08303 0.09612 0.11404 0.11858 0.14435 0.14987 0.15809 0.16056 0.17473 0.17638 0.19517 0.20868 0.21676 0.23204 0.24256 0.24595 0.27006 0.28415 0.29812 0.31341 0.32545 0.32983 0.33484 0.36551 0.38238 0.39952 0.42717 0.43398 0.48262 0.49269 0.49541 0.49945 0.50720 0.51971 0.52682 0.53048 0.54484 0.54908 0.55602 0.56224 0.57331 0.58103 0.58269 0.58434 0.58914 0.59701 0.60259 0.60638 0.60875 0.62088 0.63486 0.64228 0.64903 0.66845 0.67457 0.68836 0.69822 0.72715 0.73618 0.74808 0.75354 0.76531 0.77228 0.78437 0.78655 0.79562 0.80223 0.80554 0.81315 0.81973 0.82135 0.83148 0.83964 0.86167 0.87206 0.89410 0.89861 0.90917 0.92422 0.93298 0.93594 0.94832 0.95634 0.96222 0.96803 0.97436 0.98788 0.99640 1.00690 1.01458 1.02511 1.03002 1.05362 1.08355 1.09614 1.11464 1.14201 1.15427 1.16440 1.17386 1.18107 1.20278 1.21399 1.21710 1.22956 1.25875 1.27791 1.29117 1.29762 1.30828 1.31329 1.31557 1.32241 1.32395 1.35095 1.37476 1.37926 1.38738 1.39277 1.39518 1.40760 1.41082 1.44957 1.45753 1.47368 1.51157 1.52966 1.53664 1.57776 1.58219 1.60075 1.64750 1.67200 1.70346 1.70889 1.73044 1.74336 1.76551 1.77222 1.77975 1.79571 1.80289 1.81126 1.81463 1.83663 1.84502 1.84821 1.85399 1.87220 1.88790 1.89819 1.89869 1.90050 1.91072 1.92416 1.94692 1.94984 1.95892 1.96327 1.97503 1.98381 2.01021 2.01980 2.03066 2.04983 2.06133 2.06603 2.07690 2.12210 2.12757 2.13798 2.15614 2.17127 2.19181 2.19867 2.24144 2.25520 2.26768 2.27357 2.28555 2.29419 2.32206 2.33063 2.33757 2.34514 2.35374 2.35931 2.39730 2.39998 2.40747 2.42203 2.42669 2.45787 2.46757 2.48350 2.49393 2.49537 2.50805 2.52528 2.54312 2.55784 2.56506 2.58059 2.59473 2.60328 2.61068 2.63999 2.64698 2.66413 2.67954 2.68486 2.69420 2.70218 2.71661 2.72352 2.74778 2.76563 2.79515 2.80860 2.82519 2.86330 2.86867 2.87086 2.89638 2.92821 2.94810 2.95332 3.01729 3.03313 3.04196 3.06186 3.08182 3.14570 3.17554 3.18067 3.24491 3.28458 3.32488 3.35256 3.38577 3.44718 3.49329 3.51276 3.56748 3.66928 3.71250 3.82688 3.83276 3.86074 4.00742 4.04031 4.05547 4.05955 4.10513 4.14368 4.15112 4.18003 4.29621 4.31774 4.40848 4.42211 4.43662 4.58270 4.64137 4.74510 4.83835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.466814 -0.563403 -0.536535 -0.438795 -0.435200 -0.400405 -0.239793 0.325311 0.027744 0.339649 -0.110923 -0.131528 -0.134270 0.574763 0.533611 -0.143278 -0.122355 0.337089 -0.077405 0.076489 0.119495 0.119344 0.151568 0.163579 0.120880 0.117015 0.143687 0.300218 0.350264 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N N C C C C C C C C C C C C -0.466814 -0.213139 -0.536535 -0.438795 -0.435200 -0.100187 -0.239793 0.325311 0.027744 0.339649 0.008572 -0.012184 0.017298 0.574763 0.533611 -0.022398 -0.005340 0.337089 0.086173 0.220175 -0.00000 532.400 -17.092 226.545 10.825 -14.107 80.515 567.366 -20.036 320.551 12.107 -15.841 104.658 -4.4192 0.0006 0.0008 0.0011 3.2355 5.9426 25.6728 29.0242 33.9764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6365 28.6816 33.9186 60.8853 85.9489 97.8171 119.0509 146.0711 160.3326 208.9141 219.9885 253.0233 282.9517 303.2606 361.3991 378.8767 395.0756 410.7660 425.1439 436.0123 475.9891 510.7830 537.0980 569.9600 591.0875 593.9378 637.5268 650.1676 684.4389 698.7958 743.4274 762.5583 788.1038 814.3162 826.0138 830.2475 840.7159 852.4974 918.5139 922.8088 951.8923 968.0006 976.2339 988.3352 1006.6523 1026.0624 1042.5622 1093.4916 1137.1134 1185.5273 1190.5716 1200.8245 1220.2559 1234.4554 1267.8156 1289.1030 1315.5651 1342.9936 1366.6403 1388.2523 1402.6258 1434.4240 1474.1236 1507.5534 1552.9304 1569.7409 1586.7044 1618.2891 1632.2038 1656.1038 1661.9378 1749.1915 3114.8085 3190.8134 3197.3916 3218.0443 3221.1845 3288.7406 3302.1762 3535.7263 3802.1651 6.1304 5.8315 8.3888 6.5383 7.7452 7.6172 7.3217 9.0095 10.0376 5.8831 4.8568 4.7553 7.3240 5.5972 9.3203 6.5045 1.1136 4.7425 3.1866 7.4456 6.2626 4.7004 3.5897 1.2486 5.1845 7.8039 6.9204 6.4786 5.1910 3.9477 8.9356 5.2360 5.2601 12.3576 1.3128 1.2649 5.2459 1.8675 6.9735 1.3653 1.4815 1.2825 1.3303 6.3422 4.2919 2.6199 1.2474 3.9135 1.3751 4.7953 1.2647 1.2607 2.0862 4.4530 3.1696 3.9785 3.0769 1.7776 2.2035 2.9272 4.8807 3.5032 2.9927 3.6303 2.7449 3.4563 4.3371 6.1462 5.7638 6.1612 6.5155 10.3771 1.0891 1.0902 1.0885 1.0942 1.0930 1.0950 1.1024 1.0772 1.0661 0.0024 0.0028 0.0057 0.0143 0.0337 0.0429 0.0611 0.1133 0.1520 0.1513 0.1385 0.1794 0.3455 0.3033 0.7172 0.5501 0.1024 0.4715 0.3393 0.8340 0.8360 0.7225 0.6101 0.2390 1.0672 1.6220 1.6572 1.6135 1.4328 1.1358 2.9097 1.7939 1.9249 4.8281 0.5277 0.5137 2.1846 0.7996 3.4663 0.6850 0.7909 0.7081 0.7470 3.6501 2.5624 1.6251 0.7988 2.7571 1.0476 3.9709 1.0562 1.0711 1.8302 3.9981 3.0017 3.8953 3.1375 1.8890 2.4247 3.3239 5.6574 4.2469 3.8316 4.8612 3.9001 5.0178 6.4334 9.4834 9.0471 9.9561 10.6029 18.7069 6.2257 6.5396 6.5566 6.6762 6.6821 6.9777 7.0826 7.9343 9.0805 0.4447 4.9735 3.0009 10.2222 2.9909 15.7814 4.8987 2.7691 4.9736 0.9768 27.5820 23.8046 4.5227 3.3639 2.2138 1.2173 165.4111 2.5266 3.7672 0.8006 12.8496 6.3650 1.0640 132.6145 0.7041 8.0731 89.8790 1.2978 0.8628 9.0919 26.2503 30.4548 21.7575 43.3617 43.6201 4.3964 16.3886 33.2726 63.7912 1.4838 21.9546 0.4079 4.9896 21.7052 60.2828 2.1380 192.2440 83.0695 172.4032 879.3575 895.4466 51.2317 26.6890 1059.6610 1070.7526 271.7302 127.6137 3.9723 408.0488 105.7550 949.3161 75.1757 25.5941 986.7338 45.8527 189.8002 307.8886 97.1660 22.2365 395.2301 39.8028 460.9514 33.0055 21.9710 12.0521 10.9334 4.8219 0.2542 6.1626 19.7015 167.6766 0.02 -0.00 -0.09 -0.03 0.05 0.21 0.01 -0.03 -0.07 0.00 0.02 0.25 0.04 0.03 -0.01 0.00 -0.03 -0.22 0.00 -0.03 -0.17 0.02 0.02 0.10 0.00 -0.02 -0.07 0.00 -0.02 -0.09 -0.03 0.03 0.10 0.03 -0.05 -0.14 -0.02 -0.02 0.04 0.01 -0.03 -0.12 0.00 0.01 0.05 -0.04 0.06 0.19 0.02 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