Gaussian 09 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 102.8666 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5839,.0403,-.0903;-.3389,-1.4578,.6585;.3071,-2.09,1.2426;-1.6808,-1.5174,.4623;.1902,-.3705,-.0573;-1.937,-.4285,-.3921;-2.8615,-2.4786,.9661;-3.674,-1.7978,1.5862;-2.8586,-.1995,-.7311;2.2027,-.8186,-.348;1.7128,.8159,-.8423;1.8785,.427,.8856;-2.3943,-3.3517,1.6783;-3.4104,-2.9644,-.0191;-.8135,.2267,-.6766;-.644,1.2988,-1.4349;-1.4716,1.593,-1.8246; g09 Output=OH_H-H2_NBO.log NProcShared=4 Mem=14GB Chk=OH_H-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 OH_H-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17624 0.22940 0.23341 0.73707 0.44723 0.54373 0.55106 0.49511 0.14106 0.32243 0.34763 0.13373 -0.03225 -0.00748 0.01187 0.01117 0.00964 0.01000 0.01429 0.01437 1.10436 0.88470 0.23838 0.19648 0.20652 0.74593 0.52170 0.47419 0.49768 0.47359 0.19453 0.21695 0.31786 0.01027 -0.09715 0.05355 0.02826 0.00810 0.01632 0.01144 0.01536 0.01914 0.26949 0.48261 0.02473 -0.04328 0.00709 0.00936 0.00981 1.10477 0.88446 0.25025 0.18748 0.16908 0.77977 0.55600 0.45925 0.42687 0.50544 0.15459 0.17706 0.23088 0.35485 -0.15788 -0.03452 -0.02934 0.01226 0.01426 0.01663 0.02405 0.01428 1.09525 0.89609 0.25279 0.26978 0.28088 0.84839 0.58449 0.61782 0.63680 0.62276 0.30887 0.40725 0.46220 -0.21886 0.03877 -0.04872 -0.05220 0.00747 0.00910 0.00399 0.00800 0.01159 1.09523 0.89596 0.25527 0.27053 0.28296 0.84583 0.58406 0.61912 0.64303 0.64247 0.32021 0.40643 0.48627 -0.20379 0.09111 -0.02458 -0.00180 0.00511 0.00713 0.00355 0.00704 0.00926 1.13167 0.85537 0.16382 0.16951 0.17339 0.58619 0.36733 0.37519 0.38624 0.35526 0.18005 0.19642 0.22674 0.02805 0.00922 0.00426 0.00964 0.00766 0.01451 0.01327 0.00451 0.02089 0.25683 0.54306 0.29166 0.02327 0.00469 0.00352 0.00414 0.26453 0.38850 -0.09372 -0.02410 0.02020 0.00865 0.01139 0.27074 0.47614 0.02913 -0.00554 0.00636 0.00988 0.00567 0.27020 0.47436 0.03437 0.00655 0.00351 0.00979 0.00945 0.27081 0.47608 0.01673 -0.01309 0.00376 0.00619 0.01186 0.25859 0.55041 0.29139 -0.00214 0.00278 0.00542 0.00460 0.25689 0.54301 0.29388 0.02465 0.00353 0.00356 0.00527 1.10444 0.88500 0.22708 0.20292 0.19957 0.76089 0.50514 0.48305 0.48676 0.24244 0.10816 0.01814 0.14341 0.07951 0.02639 0.08156 0.06473 0.03240 0.03826 0.02751 0.03911 0.04731 1.08446 0.90872 0.32623 0.31381 0.33764 0.98842 0.69740 0.67693 0.71597 0.82547 0.46901 0.44617 0.51089 -0.04221 -0.01513 0.00592 0.00936 0.00201 0.00237 0.00301 0.00464 0.00230 0.26219 0.34866 -0.00593 -0.00646 0.02619 0.01940 0.02179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.379016 -0.138153 0.240193 -0.100494 -0.042528 -0.240387 -0.279174 -0.127173 0.424541 0.207622 0.191773 0.227653 -0.111054 -0.130788 0.196225 -0.273393 0.334153 0.00000 alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.409674 -0.382733 -0.360594 -0.339062 -0.296791 0.025041 0.042242 0.059536 0.060087 0.075881 1.628272 1.230582 1.029293 0.723614 1.207042 0.291152 0.172279 0.443135 0.549379 0.242499 3.658953048437D+02 6.4270 8.6805 -5.3315 12.0450 -63.6889 -70.3602 -51.5440 -28.5605 17.1582 4.1189 -1.8245 -8.4958 10.3204 -28.5605 17.1582 4.1189 216.2722 183.9620 -20.9846 112.3273 120.8400 -48.9519 55.3997 56.6333 -24.7672 -16.4422 -1244.9934 -908.8842 -266.5613 -533.7498 204.7374 -484.4433 189.5280 114.5937 151.8447 -478.1659 -238.4261 -182.8726 102.8694 94.8467 -144.2456 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 OH_H-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-367.3764556 RMSD=6.358e-09 Dipole=2.5285726,3.4151677,-2.0975731 Quadrupole=-1.356488,-6.3164427,7.6729307,-21.2340242,12.7567181,3.0622734 PG=C01 [X(C4H9B1N2O1)] 0 1.583893 0.040287 -0.090352 0 -0.33892 -1.457798 0.658486 0 0.307105 -2.089999 1.242553 0 -1.680797 -1.517437 0.46229 0 0.190209 -0.370534 -0.0573 0 -1.937 -0.4285 -0.392079 0 -2.861495 -2.478571 0.966092 0 -3.673976 -1.797848 1.586192 0 -2.858607 -0.199517 -0.731074 0 2.202699 -0.818624 -0.34804 0 1.712842 0.815943 -0.842309 0 1.87847 0.426968 0.885638 0 -2.394275 -3.351742 1.678341 0 -3.410374 -2.964391 -0.019048 0 -0.813513 0.226737 -0.676593 0 -0.644018 1.298807 -1.434921 0 -1.471569 1.592956 -1.824627 Gaussian 09 GINC-INSTRUMENT5 MEDEA OH_H-H2 NBO ESP AM64L-G09RevD.01 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 102.8666 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5839,.0403,-.0903;-.3389,-1.4578,.6585;.3071,-2.09,1.2426;-1.6808,-1.5174,.4623;.1902,-.3705,-.0573;-1.937,-.4285,-.3921;-2.8615,-2.4786,.9661;-3.674,-1.7978,1.5862;-2.8586,-.1995,-.7311;2.2027,-.8186,-.348;1.7128,.8159,-.8423;1.8785,.427,.8856;-2.3943,-3.3517,1.6783;-3.4104,-2.9644,-.0191;-.8135,.2267,-.6766;-.644,1.2988,-1.4349;-1.4716,1.593,-1.8246; NProcShared=4 Mem=14GB Chk=OH_H-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 OH_H-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 1.4533 1.0895 1.088 1.0903 1.0762 1.3575 1.4052 1.4076 1.6036 1.322 1.0083 1.3314 1.228 1.2198 1.2279 1.3241 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 109.0979 109.3233 109.814 109.3445 109.7454 109.4999 130.2436 120.3289 109.4273 103.5127 135.1325 121.3547 126.2571 126.1363 107.5962 123.0999 110.907 125.9928 108.2722 109.2961 108.3119 110.8156 109.1895 110.882 108.5563 122.4736 128.97 111.7101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 17 51.9992 -129.3262 171.5291 -9.7963 -68.3166 110.358 -179.9408 0.1324 -0.1167 179.9566 -1.0598 -179.9369 179.0957 0.2186 179.7933 -0.0225 -0.2672 179.917 119.9534 -0.851 -121.76 -59.9632 179.2324 58.3234 -179.1066 0.7551 -0.2278 179.6339 0.1608 -179.6891 -179.6485 0.5015 178.7212 -1.4474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 102 102 Berny optimization. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00323 0.01366 0.01472 0.02073 0.02189 0.02443 0.02673 0.02816 0.04310 0.07031 0.07574 0.07645 0.07906 0.13813 0.15956 0.16000 0.16000 0.16003 0.16005 0.16045 0.16251 0.16674 0.21184 0.22857 0.22978 0.23419 0.23849 0.24368 0.24929 0.25064 0.28136 0.34807 0.35076 0.35878 0.36528 0.37990 0.40215 0.44109 0.46402 0.49407 0.55379 0.57211 0.59103 0.61188 -4.17172839e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74651 2.05893 2.05611 2.06053 2.03368 2.56520 2.65530 2.66009 3.03098 2.49825 1.90549 2.51581 2.32115 2.30549 2.32064 2.50224 1.81581 1.90362 1.90787 1.91715 1.90823 1.91591 1.91098 2.27297 2.10021 1.91001 1.80651 2.35986 2.11682 2.20364 2.20153 1.87782 2.14856 1.93572 2.19889 1.88837 1.90822 1.88998 1.93416 1.90625 1.93571 1.89471 2.13756 2.25091 1.94952 0.89911 -2.26675 2.98466 -0.18120 -1.20141 1.91592 3.14112 0.00000 -0.00255 3.13952 -0.01811 -3.13915 3.12532 0.00428 3.13771 0.00001 -0.00428 3.14121 2.10777 -0.00032 -2.11126 -1.03328 -3.14137 1.03088 -3.12524 0.01330 -0.00417 3.13437 0.00268 -3.13561 -3.13488 0.01003 3.12454 -0.02078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00003 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 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00009 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00015 0.00014 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00011 -0.00002 0.00001 0.00005 -0.00007 -0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00033 -0.00072 -0.00034 -0.00073 -0.00032 -0.00071 0.00008 -0.00001 0.00004 -0.00005 -0.00036 -0.00003 -0.00033 0.00001 0.00018 -0.00007 0.00025 0.00000 -0.00001 -0.00014 -0.00003 -0.00011 -0.00024 -0.00013 0.00028 0.00029 -0.00005 -0.00004 0.00008 0.00007 -0.00018 -0.00019 0.00026 0.00027 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00004 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0.00041 2.74651 2.05894 2.05611 2.06054 2.03367 2.56520 2.65530 2.66007 3.03095 2.49825 1.90550 2.51582 2.32115 2.30553 2.32069 2.50224 1.81581 1.90359 1.90786 1.91720 1.90821 1.91592 1.91098 2.27297 2.10020 1.91001 1.80651 2.35966 2.11701 2.20367 2.20151 1.87780 2.14858 1.93572 2.19888 1.88847 1.90816 1.89000 1.93420 1.90622 1.93565 1.89472 2.13756 2.25090 1.94953 0.89856 -2.26778 2.98406 -0.18228 -1.20199 1.91486 3.14121 0.00006 -0.00252 3.13952 -0.01858 -3.13921 3.12490 0.00427 3.13790 -0.00003 -0.00406 3.14120 2.10750 -0.00066 -2.11150 -1.03359 3.14144 1.03060 -3.12485 0.01371 -0.00419 3.13437 0.00271 -3.13559 -3.13508 0.00980 3.12492 -0.02037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001774 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.776626e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 1.4534 1.0895 1.088 1.0904 1.0762 1.3574 1.4051 1.4077 1.6039 1.322 1.0083 1.3313 1.2283 1.22 1.228 1.3241 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 109.0692 109.3131 109.8448 109.3333 109.7733 109.4909 130.2314 120.3332 109.4353 103.5054 135.2098 121.2848 126.2594 126.1381 107.5909 123.1036 110.9088 125.9871 108.1956 109.3331 108.2879 110.8194 109.2202 110.9078 108.5589 122.4732 128.9676 111.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 51.5153 -129.875 171.0083 -10.382 -68.8358 109.7738 179.9729 0.0002 -0.1463 179.881 -1.0379 -179.86 179.0676 0.2455 179.7773 0.0009 -0.2453 179.9783 120.7662 -0.0184 -120.9662 -59.2027 180.0127 59.0649 -179.0631 0.7621 -0.2392 179.586 0.1533 -179.657 -179.6152 0.5745 179.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5839,.0403,-.0904;-.3389,-1.4578,.6585;.3071,-2.09,1.2426;-1.6808,-1.5174,.4623;.1902,-.3705,-.0573;-1.937,-.4285,-.3921;-2.8615,-2.4786,.9661;-3.674,-1.7978,1.5862;-2.8586,-.1995,-.7311;2.2027,-.8186,-.348;1.7128,.8159,-.8423;1.8785,.427,.8856;-2.3943,-3.3517,1.6783;-3.4104,-2.9644,-.019;-.8135,.2267,-.6766;-.644,1.2988,-1.4349;-1.4716,1.593,-1.8246; 0.000000 2.549946 0.000000 2.818677 1.076179 0.000000 3.659251 1.357455 2.210971 0.000000 1.453348 1.405158 2.158667 2.255221 0.000000 3.564756 2.171866 3.235523 1.407612 2.154172 0.000000 5.217489 2.738610 3.204285 1.603634 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2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17622 0.22940 0.23340 0.73708 0.44718 0.54377 0.55102 0.49512 0.14099 0.32236 0.34780 0.13310 -0.03214 -0.00773 0.01220 0.01116 0.00961 0.01006 0.01426 0.01439 1.10435 0.88470 0.23842 0.19650 0.20648 0.74592 0.52173 0.47420 0.49765 0.47346 0.19469 0.21696 0.31788 0.00848 -0.09565 0.05342 0.02814 0.00810 0.01630 0.01144 0.01537 0.01915 0.26949 0.48259 0.02471 -0.04341 0.00710 0.00937 0.00980 1.10477 0.88446 0.25025 0.18748 0.16905 0.77979 0.55595 0.45926 0.42682 0.50559 0.15456 0.17672 0.23144 0.35392 -0.15707 -0.03476 -0.02864 0.01222 0.01426 0.01662 0.02408 0.01429 1.09525 0.89609 0.25278 0.26976 0.28092 0.84839 0.58446 0.61777 0.63688 0.62277 0.30871 0.40700 0.46257 -0.21873 0.03832 -0.04851 -0.05246 0.00746 0.00909 0.00400 0.00800 0.01161 1.09523 0.89596 0.25526 0.27048 0.28301 0.84585 0.58405 0.61901 0.64314 0.64241 0.32013 0.40623 0.48646 -0.20380 0.09118 -0.02490 -0.00171 0.00511 0.00711 0.00355 0.00704 0.00927 1.13167 0.85537 0.16367 0.16945 0.17344 0.58621 0.36718 0.37532 0.38615 0.35544 0.17968 0.19571 0.22781 0.02825 0.00902 0.00370 0.01013 0.00774 0.01431 0.01335 0.00448 0.02097 0.25681 0.54302 0.29288 0.02402 0.00472 0.00353 0.00409 0.26452 0.38849 -0.09355 -0.02413 0.02021 0.00865 0.01139 0.27072 0.47613 0.02955 -0.00530 0.00636 0.00991 0.00564 0.27019 0.47438 0.03448 0.00636 0.00351 0.00972 0.00952 0.27080 0.47607 0.01654 -0.01319 0.00375 0.00624 0.01182 0.25855 0.55044 0.29132 -0.00200 0.00277 0.00538 0.00465 0.25685 0.54303 0.29283 0.02395 0.00350 0.00359 0.00527 1.10444 0.88500 0.22711 0.20295 0.19951 0.76089 0.50516 0.48308 0.48673 0.24249 0.10817 0.01761 0.14395 0.07969 0.02681 0.08148 0.06502 0.03232 0.03822 0.02753 0.03915 0.04736 1.08446 0.90872 0.32606 0.31346 0.33814 0.98844 0.69711 0.67637 0.71677 0.82549 0.46857 0.44538 0.51211 -0.04220 -0.01533 0.00581 0.00964 0.00202 0.00233 0.00302 0.00465 0.00231 0.26219 0.34869 -0.00591 -0.00648 0.02621 0.01944 0.02173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.378528 -0.137699 0.240344 -0.101047 -0.042124 -0.240068 -0.279047 -0.129076 0.424426 0.206983 0.191849 0.227966 -0.111113 -0.129016 0.195355 -0.273342 0.334138 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.409698 -0.382683 -0.360608 -0.339087 -0.296822 0.025046 0.042241 0.059514 0.060118 0.075913 1.628069 1.230497 1.029244 0.723467 1.207318 0.291173 0.172387 0.462505 0.528811 0.228237 3.658941912726D+02 6.4262 8.6873 -5.3145 12.0420 -63.6791 -70.3318 -51.5986 -28.5935 17.1127 4.1163 -1.8093 -8.4620 10.2713 -28.5935 17.1127 4.1163 216.2776 184.0426 -20.8416 112.2901 120.9067 -48.8992 55.4659 56.6072 -24.7461 -16.4218 -1245.3335 -909.3234 -266.2359 -533.8223 204.7340 -484.6989 189.2221 114.2546 151.9736 -478.2172 -238.4023 -182.9550 102.7602 94.9044 -144.1028 0 -367.3764565 6.502E-9 8.015E-6 -1.3451562,-6.291277,7.6364332,-21.2585317,12.7229063,3.0603677 C01 [X(C4H9B1N2O1)] 2.528265 3.4178512 -2.090888 0.000000402 0.000003783 0.000021961 -0.000000796 -0.000004070 0.000006198 -0.000004028 -0.000005997 -0.000004340 -0.000018588 0.000014497 -0.000024616 0.000002099 -0.000003989 -0.000005320 0.000008205 -0.000008954 0.000001071 0.000004386 -0.000002625 -0.000000350 -0.000006489 -0.000001904 -0.000005051 0.000000973 0.000008391 -0.000001516 0.000001235 -0.000002399 0.000003889 0.000001228 0.000001678 0.000007966 0.000000019 0.000001540 0.000010893 0.000002110 -0.000010690 -0.000007418 -0.000003596 -0.000002488 -0.000020798 0.000004684 -0.000001085 0.000008050 0.000005694 0.000005978 0.000002361 0.000002463 0.000008334 0.000007019 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5845,.0393,-.0922;-.3379,-1.4591,.6571;.3084,-2.0918,1.2403;-1.6801,-1.5182,.4627;.1907,-.3713,-.0582;-1.9371,-.4278,-.3897;-2.8618,-2.4793,.9649;-3.6806,-1.7949,1.573;-2.859,-.1981,-.7273;2.2033,-.8217,-.3428;1.7144,.8091,-.8501;1.878,.4338,.881;-2.3981,-3.3455,1.6882;-3.4013,-2.9743,-.0211;-.8137,.2273,-.6751;-.645,1.3007,-1.4317;-1.4739,1.5984,-1.816; Gaussian 16 GINC-IRENE3267 ZOUBRITL OH_H-H2 ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 102.8666 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.0711;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5756;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.717,1.3743,-1.5276;-1.4613,1.9559,-1.3561; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OH_H-H2.log nprocshared=64 mem=60GB chk=OH_H-H2.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 OH_H-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 1.4504 1.0878 1.0917 1.0926 1.0762 1.3559 1.4077 1.4058 1.6045 1.3298 1.0076 1.3344 1.2288 1.2207 1.2284 1.43 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 108.2909 110.1055 111.0491 108.5805 108.8294 109.9242 130.3719 120.339 109.289 103.5244 134.9649 121.5092 126.7153 125.2856 107.9973 123.1673 111.5829 125.2495 108.3998 109.4197 108.414 110.673 109.0982 110.7732 107.6036 126.1982 126.1982 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 17 13.3452 -166.1013 131.9241 -47.5224 -106.0899 74.4636 179.4494 -0.0941 -0.4297 -179.9733 1.1496 -179.3255 -178.9571 0.5678 179.934 0.1604 -0.4448 179.7816 119.2832 -1.4987 -122.4114 -60.1963 179.0218 58.1092 179.0838 -0.9162 -0.4497 179.5503 0.1872 -179.8128 -179.5808 0.4192 -139.8208 40.1792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 34 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00132 0.00223 0.00582 0.01110 0.01492 0.02072 0.02676 0.04228 0.04484 0.06845 0.07413 0.07724 0.07923 0.13865 0.15246 0.15880 0.15934 0.16004 0.16293 0.17195 0.17610 0.19772 0.20851 0.22657 0.22714 0.23214 0.23503 0.23779 0.24577 0.28221 0.31042 0.34686 0.35152 0.35345 0.36517 0.39155 0.40210 0.43763 0.46767 0.48068 0.55059 0.57061 0.60507 0.63622 -5.67650774e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74643 2.05889 2.05599 2.06045 2.03369 2.56522 2.65536 2.66000 3.03043 2.49824 1.90545 2.51590 2.32062 2.30517 2.32044 2.50210 1.81575 1.90412 1.90805 1.91662 1.90842 1.91542 1.91113 2.27318 2.10013 1.90987 1.80664 2.35851 2.11804 2.20360 2.20149 1.87791 2.14850 1.93569 2.19899 1.88971 1.90758 1.89040 1.93410 1.90572 1.93526 1.89466 2.13757 2.25095 1.94971 0.90756 -2.25717 2.99375 -0.17098 -1.19235 1.92611 -3.14056 0.00231 -0.00204 3.14083 -0.01850 -3.14049 3.12581 0.00382 3.13799 -0.00039 -0.00466 3.14014 2.09358 -0.01485 -2.12511 -1.04656 3.12820 1.01794 -3.12600 0.01318 -0.00398 3.13520 0.00281 -3.13617 -3.13546 0.00875 3.11927 -0.02526 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -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 0.00006 -0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00058 0.00075 0.00061 0.00077 0.00055 0.00072 0.00001 -0.00001 0.00000 -0.00001 0.00012 -0.00002 0.00012 -0.00002 0.00005 0.00001 0.00006 0.00002 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00012 -0.00008 0.00002 0.00006 -0.00002 -0.00006 -0.00006 -0.00010 0.00022 0.00027 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00006 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00000 -0.00004 0.00002 -0.00002 0.00005 0.00008 0.00001 0.00004 -0.00008 -0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00003 0.00020 0.00018 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 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00058 0.00070 0.00061 0.00073 0.00057 0.00070 0.00006 0.00007 0.00002 0.00003 0.00005 -0.00006 0.00008 -0.00002 0.00009 -0.00001 0.00007 -0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00009 -0.00006 0.00002 0.00005 -0.00001 -0.00004 -0.00010 -0.00014 0.00042 0.00045 2.74643 2.05889 2.05600 2.06045 2.03369 2.56522 2.65537 2.65999 3.03043 2.49824 1.90545 2.51590 2.32063 2.30517 2.32043 2.50210 1.81575 1.90414 1.90805 1.91658 1.90843 1.91542 1.91112 2.27319 2.10013 1.90986 1.80664 2.35852 2.11802 2.20360 2.20149 1.87791 2.14851 1.93569 2.19898 1.88970 1.90759 1.89040 1.93409 1.90571 1.93526 1.89467 2.13757 2.25095 1.94971 0.90813 -2.25646 2.99435 -0.17024 -1.19178 1.92681 -3.14050 0.00239 -0.00202 3.14087 -0.01845 -3.14055 3.12589 0.00379 3.13807 -0.00040 -0.00459 3.14013 2.09358 -0.01485 -2.12513 -1.04654 3.12821 1.01794 -3.12609 0.01312 -0.00396 3.13525 0.00280 -3.13621 -3.13556 0.00861 3.11969 -0.02480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001060 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.547111e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 1.4533 1.0895 1.088 1.0903 1.0762 1.3575 1.4052 1.4076 1.6036 1.322 1.0083 1.3314 1.228 1.2198 1.2279 1.3241 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 109.0979 109.3233 109.814 109.3445 109.7454 109.4999 130.2435 120.3289 109.4274 103.5127 135.1325 121.3547 126.2571 126.1363 107.5961 123.0999 110.907 125.9928 108.2722 109.2961 108.3119 110.8156 109.1895 110.882 108.5563 122.4736 128.97 111.7101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 51.9992 -129.3262 171.529 -9.7964 -68.3166 110.358 -179.9408 0.1324 -0.1167 179.9566 -1.0598 -179.9369 179.0957 0.2186 179.7934 -0.0225 -0.2672 179.9169 119.9534 -0.851 -121.7599 -59.9633 179.2324 58.3235 -179.1066 0.7552 -0.2278 179.634 0.1608 -179.6892 -179.6485 0.5014 178.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this 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0.14699 0.00535 0.03585 -0.00448 0.05742 0.00731 -1.15175 0.27423 2.51475 2.31897 -2.42606 -0.00846 -0.02972 -0.00105 0.03625 0.00966 -1.38279 0.59604 -0.19658 0.22418 -0.03275 -0.00621 0.00427 -0.00212 -0.01395 0.00238 1.47164 -0.98225 -2.17060 -1.09096 -0.01661 -0.00193 -0.00891 -0.00547 0.01727 0.00063 -1.34782 0.85950 1.13911 1.44522 -0.03931 0.01415 -0.00032 -0.01228 -0.00157 -0.01253 -0.00165 0.00024 0.00086 -0.00546 -0.00413 0.02974 0.00192 0.01002 0.00073 -0.00434 0.00580 -0.00523 0.00559 -0.00244 0.00177 0.00212 0.00502 0.00647 0.00300 0.00317 -0.01198 -0.00057 0.00313 0.00455 0.00353 -0.00298 0.00452 -0.01031 0.00464 -0.00540 -0.00170 -0.00304 0.00667 0.00436 0.00562 0.02346 -0.00169 0.00415 0.00017 -0.00587 -0.00525 0.00628 0.00077 -0.00414 0.00000 0.00034 -0.00090 -0.00015 0.00045 -0.00023 -0.02144 0.00477 0.00523 0.00422 0.00979 0.00057 -0.00150 -0.00025 0.00074 -0.00039 -0.03570 0.00784 0.00880 0.00712 0.01632 0.00169 0.02050 -0.01194 0.00793 -0.01113 -0.03830 0.02731 -0.01182 0.00366 0.01876 -0.01249 0.01521 0.04583 0.00809 0.04415 0.00819 -0.00598 0.02257 -0.03127 -0.01463 -0.01581 -0.00758 0.06175 -0.00453 0.05920 -0.01391 0.01141 0.03509 -0.03993 -0.00608 -0.00170 0.00408 0.00076 -0.00269 0.00121 0.11975 -0.02309 -0.03217 -0.02659 -0.05464 0.00249 0.03019 -0.01753 0.01167 -0.01633 -0.06057 0.04324 -0.01783 0.00529 0.03414 -0.01826 0.02138 0.06720 0.01159 0.06484 0.01189 -0.00727 0.03430 -0.04666 -0.02340 -0.02329 -0.01040 0.09055 -0.00641 0.08703 -0.02171 0.01550 0.05234 -0.05868 -0.00509 -0.00429 0.00980 0.00134 -0.00091 0.00247 0.22489 -0.09658 -0.01361 -0.00774 -0.11900 0.00372 0.02946 -0.01901 0.01153 -0.01920 -0.06634 0.04963 -0.01996 0.00579 0.00888 -0.01870 0.02192 0.07203 0.01116 0.07241 0.01154 -0.01537 0.01891 -0.06883 -0.01006 -0.02304 -0.01109 0.09676 -0.00621 0.09622 -0.02017 0.02813 0.07824 -0.06835 -0.03602 -0.00094 -0.01155 -0.00190 0.00371 -0.00170 -0.61930 0.26584 0.48516 0.12559 0.05351 0.00618 0.01237 -0.00435 -0.00192 -0.00591 0.02880 0.05376 -0.11016 0.00863 0.23387 -0.00633 0.00568 0.01975 0.00358 0.02349 0.31765 -0.09830 0.09283 -0.06164 -0.15065 -0.00375 -0.00177 0.02578 -0.00294 0.03319 -0.24074 0.06417 0.06600 -0.12243 0.10417 0.00049 0.00054 -0.00184 0.00018 -0.00336 -0.00073 0.00059 -0.00495 0.00575 0.00283 0.00136 -0.00048 -0.00219 -0.00005 -0.00214 -0.00131 0.00109 -0.00053 -0.00006 0.00103 0.00017 0.00042 0.00001 0.00011 0.00054 0.00023 -0.00036 -0.00040 -0.00340 -0.00227 -0.00013 -0.00078 -0.00011 -0.00023 -0.00099 0.00038 -0.00093 -0.00327 0.00234 0.00113 0.00110 0.00008 -0.00185 -0.00010 -0.00215 0.00217 -0.00177 -0.00050 0.00151 -0.00047 0.00089 -0.00868 -0.00058 -0.00200 -0.00087 -0.01952 0.00791 0.00315 0.00347 0.00924 0.00267 -0.01285 -0.00105 -0.00212 -0.00256 -0.08451 0.05358 0.01362 0.00629 0.06529 0.00610 0.00019 0.00016 -0.00750 0.00097 -0.20257 0.13939 -0.10313 0.02498 0.06518 0.00027 -0.00784 -0.00025 0.00465 -0.00027 -1.88898 1.21717 1.14155 0.91482 1.52559 0.00081 0.00003 -0.00147 -0.00005 -0.00173 0.01771 -0.00664 -0.00070 0.00123 -0.00668 -0.00261 0.00182 0.00503 0.00080 0.00581 -0.00650 0.00349 0.00606 -0.00138 0.00344 -0.00291 -0.00142 0.00672 -0.00062 0.00762 0.00849 -0.00379 0.00291 -0.00762 -0.00844 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17624 0.22939 0.23341 0.73706 0.44718 0.54371 0.55105 0.49504 0.14107 0.32238 0.34759 0.13359 -0.03223 -0.00747 0.01189 0.01117 0.00964 0.01000 0.01429 0.01438 1.10436 0.88469 0.23838 0.19648 0.20653 0.74592 0.52169 0.47418 0.49768 0.47362 0.19440 0.21712 0.31794 0.01048 -0.09713 0.05357 0.02829 0.00810 0.01633 0.01144 0.01536 0.01913 0.26946 0.48260 0.02467 -0.04331 0.00709 0.00936 0.00981 1.10477 0.88446 0.25025 0.18750 0.16910 0.77971 0.55601 0.45924 0.42688 0.50535 0.15444 0.17702 0.23087 0.35463 -0.15790 -0.03445 -0.02933 0.01226 0.01426 0.01662 0.02405 0.01428 1.09525 0.89609 0.25280 0.26977 0.28088 0.84841 0.58452 0.61781 0.63680 0.62275 0.30880 0.40725 0.46222 -0.21877 0.03877 -0.04875 -0.05222 0.00747 0.00911 0.00399 0.00800 0.01159 1.09523 0.89596 0.25528 0.27053 0.28296 0.84580 0.58408 0.61911 0.64303 0.64251 0.32025 0.40641 0.48625 -0.20388 0.09115 -0.02466 -0.00194 0.00511 0.00712 0.00355 0.00704 0.00925 1.13169 0.85537 0.16387 0.16944 0.17328 0.58619 0.36749 0.37525 0.38624 0.35546 0.18011 0.19646 0.22685 0.02796 0.00923 0.00429 0.00968 0.00766 0.01453 0.01326 0.00451 0.02092 0.25683 0.54308 0.29163 0.02323 0.00469 0.00353 0.00415 0.26454 0.38848 -0.09375 -0.02413 0.02020 0.00865 0.01139 0.27077 0.47619 0.02919 -0.00552 0.00635 0.00989 0.00567 0.27020 0.47435 0.03440 0.00655 0.00351 0.00979 0.00945 0.27084 0.47609 0.01680 -0.01306 0.00376 0.00619 0.01187 0.25859 0.55043 0.29139 -0.00213 0.00278 0.00542 0.00460 0.25690 0.54305 0.29390 0.02458 0.00353 0.00356 0.00527 1.10444 0.88500 0.22698 0.20299 0.19958 0.76096 0.50514 0.48307 0.48673 0.24246 0.10808 0.01810 0.14333 0.07961 0.02657 0.08156 0.06479 0.03240 0.03827 0.02751 0.03909 0.04731 1.08446 0.90872 0.32625 0.31379 0.33764 0.98843 0.69742 0.67689 0.71596 0.82544 0.46905 0.44612 0.51087 -0.04222 -0.01515 0.00592 0.00935 0.00201 0.00237 0.00301 0.00464 0.00230 0.26214 0.34869 -0.00603 -0.00648 0.02619 0.01940 0.02180 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.378659 -0.138576 0.240323 -0.100031 -0.042543 -0.240156 -0.279750 -0.127137 0.424623 0.207456 0.191763 0.227526 -0.111079 -0.130795 0.196030 -0.273288 0.334293 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.409555 -0.382774 -0.360583 -0.339170 -0.296761 0.025191 0.042345 0.059606 0.060161 0.075936 1.628038 1.230684 1.028957 0.723680 1.207677 0.290489 0.172228 0.423300 0.565670 0.238644 3.658952681452D+02 6.4294 8.6884 -5.3360 12.0540 -63.6989 -70.3763 -51.5445 -28.5776 17.1672 4.1226 -1.8257 -8.5031 10.3287 -28.5776 17.1672 4.1226 216.3098 184.0309 -21.0037 112.3735 120.8941 -48.9740 55.4057 56.6506 -24.7895 -16.4545 -1245.1537 -909.1001 -266.5726 -533.9283 204.8129 -484.6190 189.5808 114.6311 151.8639 -478.3227 -238.4517 -182.9042 102.9121 94.8980 -144.2831 0 -367.3765723 3.569E-9 8.796E-6 -1.3573356,-6.3218147,7.6791503,-21.2467697,12.7634041,3.0650535 C01 [X(C4H9B1N2O1)] 2.5295128 3.4182939 -2.0993563 0.000001630 -0.000003136 0.000006614 -0.000002829 -0.000003530 0.000001624 -0.000001827 -0.000011798 -0.000011302 -0.000000948 0.000000917 -0.000011246 -0.000000603 -0.000000292 0.000008082 -0.000001494 -0.000001611 -0.000000487 -0.000003013 -0.000005560 -0.000016242 -0.000003977 -0.000007009 -0.000011585 0.000001257 0.000012159 0.000003581 0.000000081 -0.000000645 0.000004552 0.000004751 0.000005306 0.000015379 -0.000000501 -0.000010120 0.000012988 -0.000007169 -0.000009349 -0.000021579 -0.000003124 0.000005323 -0.000020708 0.000005737 0.000002345 0.000007480 0.000006144 0.000011692 0.000015142 0.000005887 0.000015309 0.000017708 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5839,.0403,-.0904;-.3389,-1.4578,.6585;.3071,-2.09,1.2426;-1.6808,-1.5174,.4623;.1902,-.3705,-.0573;-1.937,-.4285,-.3921;-2.8615,-2.4786,.9661;-3.674,-1.7978,1.5862;-2.8586,-.1995,-.7311;2.2027,-.8186,-.348;1.7128,.8159,-.8423;1.8785,.427,.8856;-2.3943,-3.3517,1.6783;-3.4104,-2.9644,-.019;-.8135,.2267,-.6766;-.644,1.2988,-1.4349;-1.4716,1.593,-1.8246; Gaussian 16 GINC-IRENE3267 ZOUBRITL OH_H-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 AuxInfo=1/0/N:1,2,4,15,7,6,5,16/CRV:2.3,3.3,4.3,5.4/rA:17nCC3HC3NNB4HHHHHHHC3OH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;/rC:1.5839,.0403,-.0904;-.3389,-1.4578,.6585;.3071,-2.09,1.2426;-1.6808,-1.5174,.4623;.1902,-.3705,-.0573;-1.937,-.4285,-.3921;-2.8615,-2.4786,.9661;-3.674,-1.7978,1.5862;-2.8586,-.1995,-.7311;2.2027,-.8186,-.348;1.7128,.8159,-.8423;1.8785,.427,.8856;-2.3943,-3.3517,1.6783;-3.4104,-2.9644,-.019;-.8135,.2267,-.6766;-.644,1.2988,-1.4349;-1.4716,1.593,-1.8246; OH_H-H2 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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 1.4533 1.0895 1.088 1.0903 1.0762 1.3575 1.4052 1.4076 1.6036 1.322 1.0083 1.3314 1.228 1.2198 1.2279 1.3241 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 109.0979 109.3233 109.814 109.3445 109.7454 109.4999 130.2435 120.3289 109.4274 103.5127 135.1325 121.3547 126.2571 126.1363 107.5961 123.0999 110.907 125.9928 108.2722 109.2961 108.3119 110.8156 109.1895 110.882 108.5563 122.4736 128.97 111.7101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 17 51.9992 -129.3262 171.529 -9.7964 -68.3166 110.358 -179.9408 0.1324 -0.1167 179.9566 -1.0598 -179.9369 179.0957 0.2186 179.7934 -0.0225 -0.2672 179.9169 119.9534 -0.851 -121.7599 -59.9633 179.2324 58.3235 -179.1066 0.7552 -0.2278 179.634 0.1608 -179.6892 -179.6485 0.5014 178.7213 -1.4472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00071 0.00132 0.00547 0.00715 0.00919 0.01269 0.02308 0.04095 0.04168 0.04447 0.04524 0.06047 0.06117 0.07973 0.10305 0.10771 0.11187 0.11866 0.13422 0.13763 0.15550 0.17443 0.18095 0.19148 0.19558 0.19946 0.20731 0.20962 0.23201 0.23672 0.25038 0.32174 0.34473 0.34812 0.35502 0.37147 0.38174 0.38888 0.42798 0.48181 0.50609 0.54056 0.55009 0.61435 Angle between quadratic step and forces= 78.00 degrees. 1 2 0.00016461 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74643 2.05889 2.05599 2.06045 2.03369 2.56522 2.65536 2.66000 3.03043 2.49824 1.90545 2.51590 2.32062 2.30517 2.32044 2.50210 1.81575 1.90412 1.90805 1.91662 1.90842 1.91542 1.91113 2.27318 2.10013 1.90987 1.80664 2.35851 2.11804 2.20360 2.20149 1.87791 2.14850 1.93569 2.19899 1.88971 1.90758 1.89040 1.93410 1.90572 1.93526 1.89466 2.13757 2.25095 1.94971 0.90756 -2.25717 2.99375 -0.17098 -1.19235 1.92611 -3.14056 0.00231 -0.00204 3.14083 -0.01850 -3.14049 3.12581 0.00382 3.13799 -0.00039 -0.00466 3.14014 2.09358 -0.01485 -2.12511 -1.04656 3.12820 1.01794 -3.12600 0.01318 -0.00398 3.13520 0.00281 -3.13617 -3.13546 0.00875 3.11927 -0.02526 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00041 0.00047 0.00044 0.00050 0.00041 0.00047 0.00014 0.00016 0.00001 0.00004 -0.00006 -0.00012 0.00005 -0.00001 0.00019 -0.00001 0.00017 -0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00005 -0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00021 -0.00023 0.00041 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00041 0.00047 0.00044 0.00050 0.00041 0.00047 0.00014 0.00016 0.00001 0.00004 -0.00006 -0.00012 0.00005 -0.00001 0.00019 -0.00001 0.00017 -0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00005 -0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00021 -0.00023 0.00041 0.00044 2.74643 2.05889 2.05600 2.06045 2.03369 2.56522 2.65537 2.65999 3.03043 2.49823 1.90545 2.51590 2.32063 2.30517 2.32043 2.50211 1.81574 1.90414 1.90806 1.91658 1.90843 1.91542 1.91112 2.27320 2.10012 1.90986 1.80664 2.35853 2.11801 2.20361 2.20148 1.87791 2.14851 1.93569 2.19898 1.88969 1.90760 1.89039 1.93409 1.90571 1.93527 1.89467 2.13757 2.25095 1.94971 0.90796 -2.25670 2.99419 -0.17048 -1.19194 1.92658 -3.14042 0.00248 -0.00202 3.14087 -0.01856 -3.14061 3.12585 0.00381 3.13818 -0.00041 -0.00449 3.14011 2.09357 -0.01485 -2.12514 -1.04653 3.12823 1.01793 -3.12605 0.01315 -0.00398 3.13522 0.00282 -3.13618 -3.13566 0.00852 3.11969 -0.02482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000698 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.536527e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 1.4533 1.0895 1.088 1.0903 1.0762 1.3575 1.4052 1.4076 1.6036 1.322 1.0083 1.3314 1.228 1.2198 1.2279 1.3241 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 109.0979 109.3233 109.814 109.3445 109.7454 109.4999 130.2435 120.3289 109.4274 103.5127 135.1325 121.3547 126.2571 126.1363 107.5961 123.0999 110.907 125.9928 108.2722 109.2961 108.3119 110.8156 109.1895 110.882 108.5563 122.4736 128.97 111.7101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 51.9992 -129.3262 171.529 -9.7964 -68.3166 110.358 -179.9408 0.1324 -0.1167 179.9566 -1.0598 -179.9369 179.0957 0.2186 179.7934 -0.0225 -0.2672 179.9169 119.9534 -0.851 -121.7599 -59.9633 179.2324 58.3235 -179.1066 0.7552 -0.2278 179.634 0.1608 -179.6892 -179.6485 0.5014 178.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.549947 0.000000 2.818678 1.076180 0.000000 3.659251 1.357454 2.210971 0.000000 1.453348 1.405158 2.158667 2.255222 0.000000 3.564756 2.171864 3.235522 1.407611 2.154172 0.000000 5.217490 2.738610 3.204286 1.603634 3.847603 2.627186 0.000000 5.816763 3.478343 4.006551 2.305331 4.435113 2.967450 1.228020 0.000000 4.494868 3.140536 4.182208 2.132667 3.127059 1.008321 2.841561 2.930736 0.000000 1.089519 2.807395 2.782024 4.028215 2.082169 4.158274 5.488937 6.263820 5.113397 0.000000 1.087984 3.410573 3.842818 4.320119 2.083837 3.882357 5.920194 6.461218 4.684195 1.776533 0.000000 1.090345 2.919034 2.988595 4.077783 2.091737 4.113659 5.560206 6.022478 5.044417 1.782859 1.778914 0.000000 5.519054 2.975166 3.013198 2.313548 4.310407 3.611243 1.219845 2.015121 3.994672 5.626284 6.371161 5.758765 0.000000 5.828884 3.487507 4.021921 2.305819 4.437766 2.956472 1.227921 2.001776 2.907913 6.018234 6.419971 6.347570 2.015844 0.000000 2.475076 2.201211 3.210323 2.256408 1.322012 1.331355 3.769792 4.171497 2.089753 3.209091 2.599442 3.118883 4.566184 4.166456 0.000000 2.890559 3.474810 4.422388 3.550430 2.319585 2.396437 4.995062 5.281765 2.764919 3.710610 2.477729 3.536672 5.863736 5.275631 1.324056 0.000000 3.841138 4.093390 5.112283 3.866305 3.120937 2.520934 5.128093 5.289786 2.516484 4.636408 3.421867 4.464059 6.129617 5.271480 1.901992 0.960851 0.000000 3.9046131 1.6647413 1.1869990 1 -367.376572261 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=898154393. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.16D-14 1.85D-09 XBig12= 4.25D+01 2.06D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.16D-14 1.85D-09 XBig12= 4.30D+00 3.08D-01. 51 vectors produced by pass 2 Test12= 1.16D-14 1.85D-09 XBig12= 8.98D-02 5.46D-02. 51 vectors produced by pass 3 Test12= 1.16D-14 1.85D-09 XBig12= 8.06D-04 4.57D-03. 51 vectors produced by pass 4 Test12= 1.16D-14 1.85D-09 XBig12= 6.07D-06 3.03D-04. 51 vectors produced by pass 5 Test12= 1.16D-14 1.85D-09 XBig12= 3.46D-08 2.41D-05. 51 vectors produced by pass 6 Test12= 1.16D-14 1.85D-09 XBig12= 2.18D-10 1.41D-06. 15 vectors produced by pass 7 Test12= 1.16D-14 1.85D-09 XBig12= 1.34D-12 1.11D-07. 3 vectors produced by pass 8 Test12= 1.16D-14 1.85D-09 XBig12= 7.89D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 375 with 54 vectors. Isotropic polarizability for W= 0.000000 95.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.409555 -0.382774 -0.360583 -0.339170 -0.296761 0.025191 0.042345 0.059606 0.060161 0.075936 1.628037 1.230684 1.028957 0.723680 1.207677 0.290489 0.172228 0.423294 0.565675 0.238642 3.658952681719D+02 PT13524.700S 2021-03-13T20:26:13.000 -10.31505 -10.30720 -6.73671 -1.26206 -1.16476 -1.05758 -0.88258 -0.86415 -0.76662 -0.72919 -0.72478 -0.62193 -0.61200 -0.60554 -0.56674 -0.54862 -0.54652 -0.52077 -0.51197 -0.49304 -0.40956 -0.38277 -0.36058 -0.33917 -0.29676 0.02519 0.04234 0.05961 0.06016 0.07594 0.07742 0.08336 0.08770 0.09605 0.09982 0.10513 0.11287 0.11528 0.11762 0.13158 0.13603 0.14339 0.15525 0.16162 0.16317 0.16630 0.16907 0.17525 0.18481 0.19134 0.19330 0.21282 0.21547 0.21678 0.22737 0.23232 0.24290 0.24764 0.25641 0.25969 0.26770 0.27245 0.27642 0.28785 0.29063 0.30067 0.30846 0.30912 0.31597 0.33074 0.33905 0.34134 0.36107 0.36505 0.37550 0.38956 0.39915 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5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17624 0.22939 0.23341 0.73706 0.44718 0.54371 0.55105 0.49504 0.14107 0.32238 0.34759 0.13359 -0.03223 -0.00747 0.01189 0.01117 0.00964 0.01000 0.01429 0.01438 1.10436 0.88469 0.23838 0.19648 0.20653 0.74592 0.52169 0.47418 0.49768 0.47362 0.19440 0.21712 0.31794 0.01048 -0.09713 0.05357 0.02829 0.00810 0.01633 0.01144 0.01536 0.01913 0.26946 0.48260 0.02467 -0.04331 0.00709 0.00936 0.00981 1.10477 0.88446 0.25025 0.18750 0.16910 0.77971 0.55601 0.45924 0.42688 0.50535 0.15444 0.17702 0.23087 0.35463 -0.15790 -0.03445 -0.02933 0.01226 0.01426 0.01662 0.02405 0.01428 1.09525 0.89609 0.25280 0.26977 0.28088 0.84841 0.58452 0.61781 0.63680 0.62275 0.30880 0.40725 0.46222 -0.21877 0.03877 -0.04875 -0.05222 0.00747 0.00911 0.00399 0.00800 0.01159 1.09523 0.89596 0.25528 0.27053 0.28296 0.84580 0.58408 0.61911 0.64303 0.64251 0.32025 0.40641 0.48625 -0.20388 0.09115 -0.02466 -0.00194 0.00511 0.00712 0.00355 0.00704 0.00925 1.13169 0.85537 0.16387 0.16944 0.17328 0.58619 0.36749 0.37525 0.38624 0.35546 0.18011 0.19646 0.22685 0.02796 0.00923 0.00429 0.00968 0.00766 0.01453 0.01326 0.00451 0.02092 0.25683 0.54308 0.29163 0.02323 0.00469 0.00353 0.00415 0.26454 0.38848 -0.09375 -0.02413 0.02020 0.00865 0.01139 0.27077 0.47619 0.02919 -0.00552 0.00635 0.00989 0.00567 0.27020 0.47435 0.03440 0.00655 0.00351 0.00979 0.00945 0.27084 0.47609 0.01680 -0.01306 0.00376 0.00619 0.01187 0.25859 0.55043 0.29139 -0.00213 0.00278 0.00542 0.00460 0.25690 0.54305 0.29390 0.02458 0.00353 0.00356 0.00527 1.10444 0.88500 0.22698 0.20299 0.19958 0.76096 0.50514 0.48307 0.48673 0.24246 0.10808 0.01810 0.14333 0.07961 0.02657 0.08156 0.06479 0.03240 0.03827 0.02751 0.03909 0.04731 1.08446 0.90872 0.32625 0.31379 0.33764 0.98843 0.69742 0.67689 0.71596 0.82544 0.46905 0.44612 0.51087 -0.04222 -0.01515 0.00592 0.00935 0.00201 0.00237 0.00301 0.00464 0.00230 0.26214 0.34869 -0.00603 -0.00648 0.02619 0.01940 0.02180 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N B H H H H H H H C O H -0.378659 -0.138576 0.240323 -0.100031 -0.042543 -0.240156 -0.279750 -0.127137 0.424623 0.207456 0.191763 0.227526 -0.111079 -0.130795 0.196030 -0.273289 0.334293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C O 0.248086 0.101747 -0.100031 -0.042543 0.184467 -0.648760 0.196030 0.061005 -0.00000 111.577 9.318 92.821 1.221 -16.763 80.620 99.378 2.263 84.587 4.519 -13.325 76.779 -14.1528 -0.0007 -0.0004 -0.0003 14.9177 22.2964 69.0863 87.6694 145.0851 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 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 68.2811 87.5474 144.4745 168.2518 213.7202 229.1592 300.5018 327.5699 505.1169 547.1026 597.1928 622.7834 683.4192 697.0641 749.5209 836.0873 862.5302 901.3923 1008.3092 1071.7786 1124.6062 1156.6420 1163.4425 1165.9724 1172.6453 1188.9610 1246.4243 1286.8189 1350.3316 1417.0663 1466.4214 1493.2938 1513.3636 1614.5817 1622.6961 1725.9064 2348.5432 2357.5657 2414.8299 3077.4541 3159.9967 3185.6211 3302.4588 3679.1019 3904.0684 1.0563 1.0519 1.9875 1.8033 2.4494 2.1727 3.2211 4.6492 3.3345 3.7715 1.2284 2.6996 6.2764 2.9835 1.5504 2.8069 1.7341 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