Gaussian 16 GINC-IRENE3534 ZOUBRITL MeQHBMe2 + H- ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 112.88459999999999 -1 1 AuxInfo=1/0/N:13,17,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.4,7.2,8.2/rA:20nC3HC3NN2N2B4CHHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s7;s17;s17;s17;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.4044,1.1556,-.4991;1.9871,.0819,-.0463;3.9637,-.6457,1.581;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6499;3.5748,-1.7922,1.3331;3.9169,-.4034,3.2124;4.4227,-1.2062,3.7069;4.3991,.5219,3.4495;2.8984,-.3687,3.5387;5.5217,-.4752,1.0652;6.1257,-1.2475,1.4936;5.5541,-.5476,-.0018;5.8956,.4801,1.3695; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBMe2-H-.log nprocshared=64 mem=30GB chk=MeQHBMe2-H-.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=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=10,18=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=10,18=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 MeQHBMe2 + H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 17 17 17 2 3 4 6 7 5 8 6 12 13 17 9 10 11 14 15 16 18 19 20 1.0782 1.3809 1.3554 1.3775 1.6132 1.3352 1.4435 1.3028 1.2358 1.65 1.65 1.0915 1.0892 1.0928 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 8 8 6 5 12 13 17 13 17 17 9 10 11 10 11 11 14 15 16 15 16 16 18 19 20 19 20 20 131.5652 121.8816 106.5521 105.1469 129.297 125.5502 110.0129 129.2418 120.6973 107.4791 110.8075 108.8922 110.2966 110.6303 109.0041 109.289 108.7022 110.1393 107.8024 110.9017 109.3611 109.3356 109.2694 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 17 17 17 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 6 7 6 7 5 8 5 8 5 5 12 13 17 12 13 17 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -179.9551 -0.8129 -0.3486 178.7935 -179.9539 -2.5033 0.3929 177.8434 0.1949 -178.9892 175.2113 55.6383 -64.6626 -5.8065 -125.3794 114.3197 -0.2744 -177.9782 50.7911 170.0416 -70.3773 -131.995 -12.7445 106.8366 0.0427 170.3235 -69.6764 50.3236 50.8184 170.8184 -69.1816 -68.2231 51.777 171.777 -173.9864 -53.9864 66.0136 -54.098 65.902 -174.098 64.7647 -175.2353 -55.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00232 0.00257 0.00262 0.01243 0.01732 0.02170 0.04174 0.04258 0.04495 0.05013 0.05110 0.05221 0.05350 0.05622 0.06282 0.07532 0.07882 0.09076 0.11025 0.13145 0.15943 0.15957 0.16003 0.16021 0.16051 0.16204 0.16225 0.16456 0.16572 0.20207 0.20444 0.22013 0.22483 0.23104 0.24748 0.25280 0.34489 0.34632 0.35010 0.36231 0.36473 0.37206 0.37227 0.37291 0.37308 0.37494 0.38298 0.40583 0.45631 0.48272 0.54678 0.59693 0.63334 -1.92729664e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.03835 2.61421 2.55771 2.59866 3.07319 2.52281 2.72861 2.46573 2.33980 3.11369 3.11434 2.06303 2.05814 2.06457 2.07929 2.08447 2.07808 2.07955 2.07872 2.08463 2.30059 2.12296 1.85963 1.83435 2.24040 2.20829 1.92147 2.25536 2.10596 1.87420 1.93512 1.88568 1.91391 1.90746 1.91512 1.91088 1.93021 1.92467 1.87969 1.93349 1.90912 1.90856 1.90795 1.95376 1.95771 1.96234 1.85794 1.86498 1.86020 1.95285 1.96350 1.95582 1.86612 1.85915 1.85964 -3.14059 -0.01692 -0.00315 3.12053 3.14116 -0.03064 0.00320 3.11459 0.00211 -3.12199 3.11700 1.03026 -1.08825 -0.04613 -2.13286 2.03181 -0.00191 -3.11630 0.94105 3.02314 -1.17430 -2.23352 -0.15143 1.93431 -0.00019 -3.12152 -1.03421 1.06204 1.09307 -3.10281 -1.00655 -1.01675 1.07056 -3.11638 -3.12701 -1.02575 1.06926 -1.06478 1.03649 3.13149 1.04756 -3.13436 -1.03935 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00006 0.00006 0.00006 0.00008 0.00008 0.00007 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 -0.00001 0.00001 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 2.03835 2.61421 2.55771 2.59866 3.07319 2.52281 2.72861 2.46573 2.33980 3.11369 3.11434 2.06303 2.05814 2.06456 2.07929 2.08447 2.07809 2.07955 2.07872 2.08464 2.30059 2.12296 1.85963 1.83435 2.24038 2.20830 1.92147 2.25537 2.10596 1.87420 1.93513 1.88568 1.91390 1.90747 1.91513 1.91088 1.93020 1.92468 1.87969 1.93349 1.90912 1.90856 1.90795 1.95376 1.95770 1.96234 1.85794 1.86499 1.86020 1.95284 1.96350 1.95583 1.86612 1.85915 1.85964 -3.14058 -0.01688 -0.00315 3.12054 3.14115 -0.03066 0.00321 3.11458 0.00212 -3.12201 3.11704 1.03030 -1.08820 -0.04606 -2.13280 2.03189 -0.00192 -3.11629 0.94112 3.02321 -1.17423 -2.23347 -0.15138 1.93436 -0.00018 -3.12153 -1.03423 1.06202 1.09306 -3.10283 -1.00658 -1.01676 1.07054 -3.11640 -3.12701 -1.02574 1.06927 -1.06476 1.03651 3.13152 1.04758 -3.13434 -1.03933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000187 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.879611e-10 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 17 17 17 2 3 4 6 7 5 8 6 12 13 17 9 10 11 14 15 16 18 19 20 1.0786 1.3834 1.3535 1.3752 1.6263 1.335 1.4439 1.3048 1.2382 1.6477 1.648 1.0917 1.0891 1.0925 1.1003 1.1031 1.0997 1.1004 1.1 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 8 8 6 5 12 13 17 13 17 17 9 10 11 10 11 11 14 15 16 15 16 16 18 19 20 19 20 20 131.814 121.6366 106.549 105.1003 128.3653 126.5257 110.0921 129.2229 120.6629 107.3837 110.8745 108.0413 109.6589 109.2894 109.7284 109.4856 110.5929 110.2756 107.6985 110.7809 109.3846 109.3524 109.3172 111.9424 112.1686 112.4337 106.452 106.8557 106.5814 111.89 112.5 112.0605 106.9208 106.5214 106.5495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 17 17 17 3 3 3 12 12 12 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 6 7 6 7 5 8 5 8 5 5 12 13 17 12 13 17 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -179.9424 -0.9693 -0.1802 178.7929 179.9752 -1.7553 0.1833 178.4528 0.121 -178.877 178.5908 59.0297 -62.3522 -2.643 -122.2041 116.414 -0.1093 -178.5508 53.9183 173.2129 -67.2826 -127.9711 -8.6765 110.828 -0.0108 -178.8498 -59.2561 60.8504 62.6285 -177.7777 -57.6713 -58.2554 61.3384 -178.5552 -179.1646 -58.7711 61.264 -61.0072 59.3864 179.4214 60.0209 -179.5855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 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 6 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 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:13,17,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.4,7.2,8.2/rA:20nC3HC3NN2N2B4CHHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s7;s17;s17;s17;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.4044,1.1556,-.4991;1.9871,.0819,-.0463;3.9637,-.6457,1.581;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6498;3.5748,-1.7922,1.3331;3.9169,-.4034,3.2124;4.4227,-1.2062,3.7069;4.3991,.5219,3.4495;2.8984,-.3687,3.5388;5.5217,-.4752,1.0652;6.1257,-1.2476,1.4936;5.5541,-.5476,-.0018;5.8956,.4801,1.3695; 0.000000 1.078225 0.000000 1.380942 2.246183 0.000000 1.355357 2.131492 2.193267 0.000000 2.204188 3.222184 2.206822 1.335211 0.000000 2.190600 3.255370 1.377536 2.127243 1.302839 0.000000 2.707638 3.149187 1.613212 3.777155 3.757825 2.661610 0.000000 2.528985 2.845509 3.611817 1.443455 2.415399 3.498019 5.158892 0.000000 2.820739 2.830437 4.041240 2.088052 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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 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 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 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 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|4 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|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 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|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 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88467 0.20081 0.24418 0.19847 0.75219 0.47261 0.53359 0.47559 0.46446 0.23202 0.20077 0.28753 0.40286 0.00593 0.13093 0.02760 0.01055 0.01168 0.01685 0.01471 0.02010 0.27111 0.49035 0.05661 -0.04215 0.00928 0.00774 0.00871 1.10468 0.88457 0.19730 0.23453 0.18272 0.77456 0.47300 0.53525 0.44906 0.50185 0.22047 0.17997 0.25586 -0.15219 0.11552 -0.03435 0.09549 0.01342 0.01336 0.01343 0.02330 0.01489 1.09536 0.89601 0.26935 0.24584 0.27695 0.86581 0.61559 0.57603 0.62922 0.60040 0.38275 0.27973 0.43527 -0.29041 -0.08250 -0.08588 -0.08214 0.01036 0.00567 0.01076 0.01311 0.01305 1.09591 0.89549 0.26996 0.20829 0.25759 0.92828 0.60694 0.50436 0.58392 0.79320 0.37270 0.12135 0.39374 -0.07331 0.05253 0.05121 0.04698 0.00728 0.00683 0.01633 0.00936 0.01867 1.09581 0.89552 0.23485 0.28245 0.22936 0.91214 0.54411 0.63061 0.53288 0.79462 0.32284 0.33269 0.36598 -0.03516 -0.02488 0.02547 -0.03519 0.00760 0.00519 0.01029 0.01124 0.01184 1.13182 0.85559 0.16259 0.16378 0.16356 0.58294 0.37442 0.37265 0.37490 0.17505 0.09181 0.19313 0.08246 0.10378 -0.01003 0.03277 -0.00198 0.02766 0.02200 0.01740 0.02050 0.02188 1.10432 0.88498 0.22513 0.18722 0.22724 0.73852 0.53469 0.46722 0.53865 0.47324 0.32394 0.15966 0.33845 0.11473 0.00527 -0.00261 0.01805 0.00828 0.01093 0.01347 0.01249 0.01557 0.27208 0.48281 0.05516 -0.00525 0.00963 0.00607 0.00603 0.27079 0.47034 0.04605 0.00918 0.00906 0.00323 0.00956 0.27213 0.48276 0.04848 -0.00868 0.00641 0.00494 0.01027 0.26063 0.54566 0.33686 0.02535 0.00240 0.00629 0.00220 1.10439 0.88493 0.20343 0.20156 0.22892 0.73455 0.47963 0.47780 0.53720 0.51775 0.34704 0.32961 0.41890 -0.00700 0.02817 0.00666 -0.00766 0.00381 0.00964 0.00812 0.00864 0.00524 0.27107 0.49281 0.11642 -0.00991 0.00763 0.00780 0.00798 0.27090 0.49440 0.13136 -0.01769 0.00556 0.01075 0.00698 0.27117 0.48964 0.10993 -0.00072 0.01091 0.00528 0.00722 1.10439 0.88493 0.22577 0.20158 0.20636 0.73479 0.53002 0.47780 0.48633 0.51801 0.41205 0.32960 0.35379 -0.01277 -0.00085 0.00900 0.02139 0.01224 0.00484 0.00267 0.00460 0.01112 0.27104 0.49298 0.11609 -0.01048 0.00886 0.00796 0.00657 0.27106 0.48950 0.11016 -0.00265 0.00642 0.00524 0.01174 0.27085 0.49413 0.13035 -0.01912 0.00707 0.01065 0.00555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B C H H H H C H H H C H H H -0.692460 0.198346 -0.096696 0.319684 -0.167605 -0.150264 0.041309 -0.399446 0.173464 0.181789 0.183684 -0.179388 -0.521325 0.106200 0.097740 0.106574 -0.517639 0.106969 0.108533 0.100531 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.281750 -0.281476 -0.272690 -0.250956 -0.234177 0.073159 0.090488 0.098491 0.104807 0.113308 1.543663 1.546142 1.675887 0.916417 1.367026 0.122325 0.114526 0.257310 0.119270 0.226242 3.846335406592D+02 -16.0249 5.8902 -5.0905 17.8159 -128.6759 -53.4621 -77.8160 18.1819 -23.6709 5.4795 -42.0246 33.1892 8.8353 18.1819 -23.6709 5.4795 -887.9269 -81.7561 -218.0656 -178.4026 17.4384 -156.9888 -251.8388 -35.8473 -58.2590 20.1224 -5948.2580 -930.5851 -1103.3082 64.8450 -1142.1059 -54.6599 74.6849 -900.6464 84.3107 -878.2484 -1108.9360 -326.7979 98.8661 -238.2559 -22.8010 0 -386.2987279 4.753E-9 1.816E-5 -31.2442508,24.6753849,6.568866,13.5177858,-17.5987257,4.0739016 C01 [X(C5H11B1N3)] -0.672702 4.0069587 -0.4549091 0.000000798 0.000000093 -0.000003221 0.000014360 0.000002286 -0.000025832 -0.000009090 -0.000003988 0.000009880 -0.000005250 -0.000007288 0.000002128 -0.000025589 -0.000007723 0.000027093 -0.000021359 -0.000006093 0.000033688 -0.000002874 0.000001851 0.000011215 -0.000006708 -0.000006656 -0.000007171 -0.000006571 -0.000016365 -0.000028482 -0.000017165 -0.000013214 0.000005151 0.000012195 0.000007229 -0.000006573 -0.000012388 0.000002145 0.000032390 0.000024217 0.000024147 0.000008143 0.000030804 0.000026509 0.000007831 0.000036025 0.000027267 -0.000008908 0.000029503 0.000036026 0.000027604 -0.000010529 -0.000013511 -0.000015625 -0.000005310 -0.000013297 -0.000016390 -0.000026401 -0.000028010 -0.000017433 0.000001334 -0.000011408 -0.000035487 112.88459999999999 AuxInfo=1/0/N:13,17,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.4,7.2,8.2/rA:20nC3HC3NN2N2B4CHHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s7;s17;s17;s17;/rC:3.0078,1.7731,.8767;3.6472,2.4606,1.4077;2.9771,.3908,.8298;2.0137,2.2084,.0679;1.3717,1.1689,-.47;1.9405,.0841,-.0201;3.9569,-.6667,1.5824;1.5939,3.5604,-.2163;2.4427,4.1564,-.5573;.8439,3.5154,-1.0048;1.1581,4.0256,.671;3.5754,-1.8104,1.3006;3.8724,-.4378,3.2119;4.5382,-1.1225,3.7583;4.1668,.5841,3.5045;2.8582,-.5972,3.606;5.5009,-.4546,1.0466;6.1999,-1.1611,1.5191;5.5919,-.5932,-.0409;5.8807,.5573,1.2672; Gaussian 16 GINC-IRENE3534 ZOUBRITL MeQHBMe2 + H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:13,17,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,6.4,7.2,8.2/rA:20nC3HC3NN2N2B4CHHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s7;s17;s17;s17;/rC:3.0078,1.7731,.8767;3.6472,2.4606,1.4077;2.9771,.3908,.8298;2.0137,2.2084,.0679;1.3717,1.1689,-.47;1.9405,.0842,-.0201;3.9569,-.6667,1.5824;1.5939,3.5604,-.2163;2.4427,4.1564,-.5573;.8439,3.5154,-1.0048;1.1581,4.0256,.671;3.5754,-1.8104,1.3006;3.8724,-.4378,3.2119;4.5382,-1.1225,3.7584;4.1668,.5841,3.5045;2.8582,-.5972,3.606;5.5009,-.4546,1.0466;6.1999,-1.1611,1.5191;5.5919,-.5932,-.0409;5.8807,.5573,1.2672; MeQHBMe2 + H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 17 17 17 2 3 4 6 7 5 8 6 12 13 17 9 10 11 14 15 16 18 19 20 1.0786 1.3834 1.3535 1.3752 1.6263 1.335 1.4439 1.3048 1.2382 1.6477 1.648 1.0917 1.0891 1.0925 1.1003 1.1031 1.0997 1.1004 1.1 1.1031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 8 8 6 5 12 13 17 13 17 17 9 10 11 10 11 11 14 15 16 15 16 16 18 19 20 19 20 20 131.814 121.6366 106.549 105.1003 128.3653 126.5257 110.0921 129.2229 120.6629 107.3837 110.8745 108.0413 109.6589 109.2894 109.7284 109.4856 110.5929 110.2756 107.6985 110.7809 109.3846 109.3524 109.3172 111.9424 112.1686 112.4337 106.452 106.8557 106.5814 111.89 112.5 112.0605 106.9208 106.5214 106.5495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 17 17 17 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 6 7 6 7 5 8 5 8 5 5 12 13 17 12 13 17 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -179.9424 -0.9693 -0.1802 178.7929 179.9752 -1.7553 0.1833 178.4528 0.121 -178.877 178.5908 59.0297 -62.3522 -2.643 -122.2041 116.414 -0.1093 -178.5508 53.9183 173.2129 -67.2826 -127.9711 -8.6765 110.828 -0.0108 -178.8498 -59.2561 60.8504 62.6285 -177.7777 -57.6713 -58.2554 61.3384 -178.5552 -179.1646 -58.7711 61.264 -61.0072 59.3864 179.4214 60.0209 -179.5855 -59.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00195 0.00270 0.00295 0.00766 0.01194 0.01660 0.02985 0.03311 0.03477 0.03756 0.03980 0.04203 0.04342 0.05423 0.06051 0.06096 0.06540 0.08020 0.09676 0.09786 0.09916 0.09943 0.10531 0.10838 0.11385 0.13278 0.13668 0.14588 0.14891 0.17749 0.18342 0.18851 0.19288 0.19362 0.21328 0.22426 0.27507 0.31455 0.31571 0.32057 0.32261 0.32833 0.32941 0.33563 0.33886 0.34443 0.35447 0.37195 0.38841 0.39714 0.44986 0.54545 0.55629 Angle between quadratic step and forces= 72.08 degrees. 1 2 0.00007159 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 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 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 2.03835 2.61421 2.55771 2.59866 3.07319 2.52281 2.72861 2.46573 2.33980 3.11369 3.11434 2.06303 2.05814 2.06457 2.07929 2.08447 2.07808 2.07955 2.07872 2.08463 2.30059 2.12296 1.85963 1.83435 2.24040 2.20829 1.92147 2.25536 2.10596 1.87420 1.93512 1.88568 1.91391 1.90746 1.91512 1.91088 1.93021 1.92467 1.87969 1.93349 1.90912 1.90856 1.90795 1.95376 1.95771 1.96234 1.85794 1.86498 1.86020 1.95285 1.96350 1.95582 1.86612 1.85915 1.85964 -3.14059 -0.01692 -0.00315 3.12053 3.14116 -0.03064 0.00320 3.11459 0.00211 -3.12199 3.11700 1.03026 -1.08825 -0.04613 -2.13286 2.03181 -0.00191 -3.11630 0.94105 3.02314 -1.17430 -2.23352 -0.15143 1.93431 -0.00019 -3.12152 -1.03421 1.06204 1.09307 -3.10281 -1.00655 -1.01675 1.07056 -3.11638 -3.12701 -1.02575 1.06926 -1.06478 1.03649 3.13149 1.04756 -3.13436 -1.03935 0.00000 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00007 -0.00001 0.00003 -0.00001 -0.00008 0.00002 -0.00005 0.00000 -0.00004 0.00008 0.00007 0.00010 0.00013 0.00012 0.00015 -0.00002 0.00005 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00007 -0.00001 0.00003 -0.00001 -0.00008 0.00002 -0.00005 0.00000 -0.00004 0.00008 0.00007 0.00010 0.00013 0.00012 0.00015 -0.00002 0.00005 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 2.03835 2.61421 2.55771 2.59866 3.07319 2.52281 2.72862 2.46574 2.33979 3.11369 3.11434 2.06303 2.05814 2.06456 2.07929 2.08447 2.07809 2.07955 2.07872 2.08464 2.30059 2.12296 1.85963 1.83435 2.24037 2.20832 1.92147 2.25536 2.10596 1.87420 1.93513 1.88569 1.91390 1.90747 1.91513 1.91089 1.93018 1.92467 1.87969 1.93349 1.90912 1.90856 1.90795 1.95375 1.95769 1.96236 1.85794 1.86499 1.86020 1.95283 1.96352 1.95583 1.86612 1.85915 1.85963 -3.14056 -0.01685 -0.00315 3.12056 3.14114 -0.03072 0.00321 3.11454 0.00211 -3.12203 3.11708 1.03033 -1.08815 -0.04600 -2.13275 2.03195 -0.00192 -3.11625 0.94111 3.02319 -1.17424 -2.23353 -0.15145 1.93430 -0.00018 -3.12152 -1.03423 1.06202 1.09305 -3.10284 -1.00659 -1.01676 1.07053 -3.11640 -3.12701 -1.02574 1.06928 -1.06475 1.03652 3.13154 1.04758 -3.13433 -1.03932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000282 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.638287e-10 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 17 17 17 2 3 4 6 7 5 8 6 12 13 17 9 10 11 14 15 16 18 19 20 1.0786 1.3834 1.3535 1.3752 1.6263 1.335 1.4439 1.3048 1.2382 1.6477 1.648 1.0917 1.0891 1.0925 1.1003 1.1031 1.0997 1.1004 1.1 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 3 4 4 6 7 7 5 8 8 6 5 12 13 17 13 17 17 9 10 11 10 11 11 14 15 16 15 16 16 18 19 20 19 20 20 131.814 121.6366 106.549 105.1003 128.3653 126.5257 110.0921 129.2229 120.6629 107.3837 110.8745 108.0413 109.6589 109.2894 109.7284 109.4856 110.5929 110.2756 107.6985 110.7809 109.3846 109.3524 109.3172 111.9424 112.1686 112.4337 106.452 106.8557 106.5814 111.89 112.5 112.0605 106.9208 106.5214 106.5495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 17 17 17 3 3 3 12 12 12 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 6 7 6 7 5 8 5 8 5 5 12 13 17 12 13 17 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -179.9424 -0.9693 -0.1802 178.7929 179.9752 -1.7553 0.1833 178.4528 0.121 -178.877 178.5908 59.0297 -62.3522 -2.643 -122.2041 116.414 -0.1093 -178.5508 53.9183 173.2129 -67.2826 -127.9711 -8.6765 110.828 -0.0108 -178.8498 -59.2561 60.8504 62.6285 -177.7777 -57.6713 -58.2554 61.3384 -178.5552 -179.1646 -58.7711 61.264 -61.0072 59.3864 179.4214 60.0209 -179.5855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078646 0.000000 1.383381 2.250986 0.000000 1.353482 2.127662 2.193694 0.000000 2.203550 3.220623 2.207323 1.335012 0.000000 2.189967 3.255627 1.375153 2.127359 1.304808 0.000000 2.711306 3.147422 1.626263 3.786284 3.776910 2.682884 0.000000 2.527529 2.839551 3.613022 1.443920 2.415225 3.499007 5.165995 0.000000 2.838231 2.861375 4.048302 2.090274 3.174882 4.138073 5.489315 1.091706 0.000000 3.355311 3.845920 4.204665 2.056029 2.463896 3.734368 5.820143 1.089120 1.779686 0.000000 2.921929 3.031117 4.067613 2.097116 3.083546 4.077321 5.539081 1.092521 1.782106 1.779609 0.000000 3.652828 4.272943 2.329168 4.484354 4.107011 2.829608 1.238170 5.922257 6.351134 6.414055 6.348112 0.000000 3.329978 3.421492 2.676296 4.510212 4.731953 3.801407 1.647696 5.738458 6.112026 6.525317 5.809084 2.371773 0.000000 4.362367 4.376952 3.647396 5.575606 5.758138 4.741420 2.297937 6.811475 7.133125 7.605582 6.889073 2.727791 1.100311 0.000000 3.108426 2.861404 2.933743 4.368577 4.894027 4.198769 2.302874 5.415027 5.677243 6.321981 5.378174 3.307702 1.103053 1.764902 0.000000 3.617948 3.847708 2.949147 4.593754 4.684253 3.801976 2.303715 5.787379 6.332537 6.498409 5.733600 2.702080 1.099675 1.766824 1.765881 0.000000 3.347678 3.473478 2.670480 4.495574 4.688985 3.755679 1.648036 5.742836 5.760733 6.454229 6.250875 2.368631 2.709449 2.954077 2.983325 3.681719 0.000000 4.383079 4.432307 3.642796 5.566310 5.718139 4.697086 2.297673 6.820532 6.833984 7.544968 7.282917 2.712411 2.967484 2.788689 3.334820 3.979952 1.100448 0.000000 3.621982 3.899488 2.926386 4.545834 4.593456 3.713837 2.305112 5.767819 5.722137 6.352476 6.441975 2.710621 3.682594 3.977994 3.998339 4.557734 1.100009 1.767948 0.000000 3.143920 2.937836 2.941124 4.372464 4.870712 4.172176 2.301863 5.440268 5.301134 6.267551 5.889644 3.304820 2.967421 3.290854 2.818443 3.992305 1.103139 1.765879 1.765851 0.000000 3.3631983 0.9212156 0.8846734 1 -386.298727871 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=1522075565. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.30D-14 1.59D-09 XBig12= 5.27D+01 1.57D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.30D-14 1.59D-09 XBig12= 8.73D+00 5.34D-01. 60 vectors produced by pass 2 Test12= 1.30D-14 1.59D-09 XBig12= 1.99D-01 6.27D-02. 60 vectors produced by pass 3 Test12= 1.30D-14 1.59D-09 XBig12= 2.41D-03 7.98D-03. 60 vectors produced by pass 4 Test12= 1.30D-14 1.59D-09 XBig12= 2.09D-05 5.78D-04. 60 vectors produced by pass 5 Test12= 1.30D-14 1.59D-09 XBig12= 1.52D-07 5.27D-05. 60 vectors produced by pass 6 Test12= 1.30D-14 1.59D-09 XBig12= 1.13D-09 4.50D-06. 23 vectors produced by pass 7 Test12= 1.30D-14 1.59D-09 XBig12= 7.05D-12 2.42D-07. 3 vectors produced by pass 8 Test12= 1.30D-14 1.59D-09 XBig12= 4.21D-14 2.11D-08. 1 vectors produced by pass 9 Test12= 1.30D-14 1.59D-09 XBig12= 2.22D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 63 vectors. Isotropic polarizability for W= 0.000000 122.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.281750 -0.281476 -0.272690 -0.250956 -0.234177 0.073159 0.090488 0.098491 0.104807 0.113308 1.543668 1.546137 1.675886 0.916417 1.367026 0.122325 0.114526 0.257310 0.119270 0.226242 3.846335414354D+02 PT18975S Tue Mar 2 17:15:22 2021 -10.20012 -10.15329 -10.15303 -6.67753 -1.13167 -0.94689 -0.82419 -0.77699 -0.69901 -0.66456 -0.63959 -0.60913 -0.55420 -0.52645 -0.47356 -0.45826 -0.44742 -0.44535 -0.39676 -0.39337 -0.36845 -0.36448 -0.35966 -0.29927 -0.28175 -0.28148 -0.27269 -0.25096 -0.23418 0.07316 0.09049 0.09849 0.10481 0.11331 0.11878 0.12207 0.13416 0.13616 0.13989 0.14222 0.14814 0.15097 0.17177 0.17629 0.17879 0.17906 0.19605 0.20292 0.20702 0.20923 0.21304 0.22122 0.23334 0.23463 0.23993 0.24160 0.25037 0.25350 0.26010 0.26240 0.27594 0.27678 0.28044 0.28851 0.29023 0.29255 0.29555 0.31318 0.31689 0.32980 0.33577 0.33784 0.35009 0.35234 0.36206 0.37108 0.37765 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1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88467 0.20081 0.24418 0.19847 0.75219 0.47261 0.53359 0.47559 0.46446 0.23202 0.20077 0.28753 0.40286 0.00593 0.13093 0.02760 0.01055 0.01168 0.01685 0.01471 0.02010 0.27111 0.49035 0.05661 -0.04215 0.00928 0.00774 0.00871 1.10468 0.88457 0.19730 0.23453 0.18272 0.77456 0.47300 0.53525 0.44906 0.50185 0.22047 0.17997 0.25586 -0.15219 0.11552 -0.03435 0.09549 0.01342 0.01336 0.01343 0.02330 0.01489 1.09536 0.89601 0.26935 0.24584 0.27695 0.86581 0.61559 0.57603 0.62922 0.60040 0.38275 0.27973 0.43527 -0.29041 -0.08250 -0.08588 -0.08214 0.01036 0.00567 0.01076 0.01311 0.01305 1.09591 0.89549 0.26996 0.20829 0.25759 0.92828 0.60694 0.50436 0.58392 0.79320 0.37270 0.12135 0.39374 -0.07331 0.05253 0.05121 0.04698 0.00728 0.00683 0.01633 0.00936 0.01867 1.09581 0.89552 0.23485 0.28245 0.22936 0.91214 0.54411 0.63061 0.53288 0.79462 0.32284 0.33269 0.36598 -0.03516 -0.02488 0.02547 -0.03519 0.00760 0.00519 0.01029 0.01124 0.01184 1.13182 0.85559 0.16259 0.16378 0.16356 0.58294 0.37442 0.37265 0.37490 0.17505 0.09181 0.19313 0.08246 0.10378 -0.01003 0.03277 -0.00198 0.02766 0.02200 0.01740 0.02050 0.02188 1.10432 0.88498 0.22513 0.18722 0.22724 0.73852 0.53469 0.46722 0.53865 0.47324 0.32394 0.15966 0.33845 0.11473 0.00527 -0.00261 0.01805 0.00828 0.01093 0.01347 0.01249 0.01557 0.27208 0.48281 0.05516 -0.00525 0.00963 0.00607 0.00603 0.27079 0.47034 0.04605 0.00918 0.00906 0.00323 0.00956 0.27213 0.48276 0.04848 -0.00868 0.00641 0.00494 0.01027 0.26063 0.54566 0.33686 0.02535 0.00240 0.00629 0.00220 1.10439 0.88493 0.20343 0.20156 0.22892 0.73455 0.47963 0.47780 0.53720 0.51775 0.34704 0.32961 0.41890 -0.00700 0.02817 0.00666 -0.00766 0.00381 0.00964 0.00812 0.00864 0.00524 0.27107 0.49281 0.11642 -0.00991 0.00763 0.00780 0.00798 0.27090 0.49440 0.13136 -0.01769 0.00556 0.01075 0.00698 0.27117 0.48964 0.10993 -0.00072 0.01091 0.00528 0.00722 1.10439 0.88493 0.22577 0.20158 0.20636 0.73479 0.53002 0.47780 0.48633 0.51801 0.41205 0.32960 0.35379 -0.01277 -0.00085 0.00900 0.02139 0.01224 0.00484 0.00267 0.00460 0.01112 0.27104 0.49298 0.11609 -0.01048 0.00886 0.00796 0.00657 0.27106 0.48950 0.11016 -0.00265 0.00642 0.00524 0.01174 0.27085 0.49413 0.13035 -0.01912 0.00707 0.01065 0.00555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B C H H H H C H H H C H H H -0.692460 0.198346 -0.096696 0.319684 -0.167605 -0.150264 0.041309 -0.399446 0.173464 0.181789 0.183684 -0.179388 -0.521325 0.106200 0.097740 0.106574 -0.517639 0.106969 0.108533 0.100531 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 17 C C N N N B C C C -0.494114 -0.096696 0.319684 -0.167605 -0.150264 -0.138079 0.139492 -0.210811 -0.201606 -1.00000 120.218 -8.092 134.263 15.261 -5.155 113.134 109.357 0.359 123.882 13.848 1.129 103.402 -39.4463 0.0007 0.0008 0.0009 29.2529 49.1340 55.0857 90.1938 116.4470 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 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 34.6942 87.5122 115.5142 142.8068 214.2974 233.4027 246.4451 257.7752 353.6516 392.4989 416.3195 541.3491 669.5310 714.6641 726.8848 745.8791 764.3321 789.8363 806.7024 891.4730 940.2617 997.9929 1025.2100 1060.5205 1072.6722 1094.3308 1120.1478 1149.7312 1161.4630 1267.8494 1278.2667 1291.2619 1300.5493 1367.3390 1449.0496 1465.1701 1467.2706 1472.0342 1477.7963 1488.6264 1489.7527 1520.0687 1552.1216 2286.5959 2958.5082 2960.7484 3015.3514 3018.8398 3035.6032 3040.6292 3054.0448 3125.3198 3167.4388 3269.5953 3.0601 1.7418 1.6539 2.7098 2.5048 1.1765 1.7960 1.1407 2.5875 4.4215 3.3065 2.3374 3.7645 2.2919 1.5858 2.6915 2.3051 1.4120 1.8849 1.4175 1.9524 2.0076 3.5751 2.1055 2.9130 1.6956 1.6078 1.3305 2.0023 8.9182 1.2887 1.3459 3.9976 5.4482 1.3803 2.2665 1.0575 1.0775 1.1092 1.0543 1.0428 1.2652 5.3745 1.0821 1.0407 1.0395 1.0943 1.0912 1.0998 1.0988 1.0346 1.1051 1.1021 1.0983 0.0022 0.0079 0.0130 0.0326 0.0678 0.0378 0.0643 0.0447 0.1907 0.4013 0.3377 0.4036 0.9943 0.6897 0.4936 0.8822 0.7934 0.5190 0.7227 0.6637 1.0170 1.1781 2.2139 1.3952 1.9748 1.1964 1.1886 1.0362 1.5915 8.4462 1.2407 1.3222 3.9838 6.0014 1.7076 2.8667 1.3414 1.3756 1.4272 1.3765 1.3636 1.7224 7.6285 3.3335 5.3666 5.3690 5.8620 5.8594 5.9712 5.9856 5.6858 6.3596 6.5147 6.9177 3.7487 0.0856 1.6756 4.1630 0.3901 0.2075 0.2352 0.1920 1.7994 0.7198 1.6938 2.0809 1.1310 2.7131 2.0893 5.6576 4.7911 3.8282 29.6822 2.9182 6.8294 13.3906 18.5653 56.1007 26.1300 74.9328 47.8239 2.6101 63.5421 61.7526 30.8057 30.7324 14.3752 28.5996 10.6994 15.2971 0.0693 1.0821 6.9695 4.5232 12.1899 15.3701 10.4683 520.7828 89.1437 116.9108 55.9870 215.5782 101.0947 151.2761 72.8160 23.7668 7.1694 2.0859 0.12 -0.02 -0.15 0.24 -0.03 -0.28 0.03 -0.02 -0.06 0.02 -0.01 -0.01 -0.12 0.00 0.14 -0.11 -0.01 0.11 0.04 -0.01 -0.06 0.06 0.00 -0.03 0.03 -0.09 -0.27 -0.12 -0.01 0.13 0.29 0.11 0.02 0.14 -0.02 -0.18 -0.11 -0.11 -0.06 -0.10 -0.08 -0.04 -0.20 -0.09 -0.00 -0.13 -0.19 -0.14 0.08 0.15 0.11 0.07 0.14 0.10 0.21 0.30 0.11 -0.02 0.14 0.29 0.08 0.01 -0.10 0.12 0.01 -0.16 0.04 0.00 -0.06 0.03 0.00 -0.05 -0.03 0.00 0.03 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.09 -0.00 0.10 -0.05 0.20 0.57 0.22 0.07 -0.19 -0.50 -0.27 0.04 -0.03 0.01 0.02 -0.04 0.07 -0.02 -0.06 0.09 0.02 -0.03 0.08 -0.06 -0.05 0.10 -0.04 0.04 -0.09 0.06 -0.03 -0.09 0.14 0.10 -0.15 0.07 0.07 -0.09 0.03 -0.00 -0.03 0.02 0.03 -0.04 -0.01 -0.06 -0.03 0.06 0.04 -0.01 -0.03 0.01 -0.00 -0.01 -0.05 -0.01 0.05 -0.01 -0.01 0.02 0.08 -0.00 -0.04 0.20 0.08 0.42 0.43 0.06 -0.38 -0.35 -0.14 -0.18 0.05 -0.02 -0.01 0.03 -0.07 0.03 0.07 -0.06 -0.00 0.01 -0.07 0.05 0.05 -0.11 0.05 -0.06 0.14 -0.06 0.05 0.16 -0.17 -0.13 0.22 -0.08 -0.13 0.16 -0.02 0.01 -0.13 0.01 0.04 -0.20 0.06 -0.05 -0.13 -0.07 0.03 -0.05 0.04 -0.01 0.01 -0.03 -0.05 -0.04 -0.09 -0.01 -0.02 0.00 0.12 -0.00 0.15 0.14 -0.06 0.08 0.03 0.11 0.24 0.27 -0.01 0.23 0.11 -0.09 0.13 -0.04 0.20 -0.03 0.02 0.36 0.09 -0.17 0.28 -0.17 -0.03 0.15 -0.02 -0.03 0.10 -0.02 0.08 0.31 0.11 -0.01 -0.08 0.00 -0.20 0.21 -0.22 -0.10 -0.01 0.09 -0.12 -0.02 0.12 -0.00 -0.01 -0.04 -0.13 0.00 0.14 -0.08 0.01 0.05 -0.02 0.00 -0.03 0.05 0.00 -0.08 0.10 0.02 -0.11 0.30 -0.12 0.13 0.37 0.05 -0.36 -0.14 0.17 -0.31 0.06 -0.01 -0.07 0.02 0.04 -0.09 0.06 0.09 -0.08 -0.03 0.06 -0.12 0.03 -0.00 -0.08 0.11 -0.06 0.07 0.01 -0.00 0.31 0.31 -0.22 0.11 0.10 -0.04 -0.01 -0.02 -0.02 -0.00 -0.03 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 -0.00 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0.07 0.09 0.23 -0.05 0.18 0.09 0.38 0.10 0.24 0.02 0.18 0.13 0.10 0.10 -0.02 -0.04 0.13 -0.11 -0.16 0.08 -0.06 -0.10 0.39 -0.07 -0.13 -0.04 0.10 -0.03 -0.05 0.04 -0.14 -0.13 -0.09 -0.11 -0.05 0.34 -0.09 -0.17 -0.12 0.00 0.16 -0.14 0.01 0.17 -0.15 0.00 0.20 0.14 -0.00 -0.17 0.07 -0.01 -0.08 -0.13 -0.01 0.18 0.07 0.02 -0.11 -0.00 -0.01 0.02 -0.11 0.12 -0.02 -0.11 0.01 0.13 0.08 -0.18 0.15 0.12 0.02 -0.18 -0.06 0.04 -0.16 -0.20 0.06 0.03 -0.04 0.06 -0.22 -0.14 0.17 -0.33 0.16 -0.03 -0.03 -0.01 -0.10 0.12 0.34 -0.10 -0.00 0.28 -0.08 0.00 0.03 -0.11 0.03 0.13 -0.26 0.10 -0.08 -0.12 -0.06 0.07 0.07 0.05 -0.01 0.16 -0.01 -0.14 0.06 -0.10 0.12 -0.01 0.09 -0.11 -0.00 -0.09 -0.23 0.12 -0.18 -0.10 -0.29 -0.09 -0.23 0.04 -0.17 0.28 -0.09 0.20 -0.00 -0.01 0.14 -0.11 -0.07 0.19 -0.03 -0.04 0.28 -0.06 -0.02 -0.02 0.14 -0.02 -0.04 0.16 -0.09 -0.17 -0.03 -0.02 -0.05 0.28 -0.06 -0.09 0.05 -0.04 0.03 0.10 -0.11 0.06 -0.04 0.00 -0.04 0.06 -0.05 0.05 0.03 0.01 0.03 -0.02 -0.02 -0.02 -0.07 0.28 -0.05 0.03 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