Gaussian 16 GINC-IRENE5889 PENASFRA me_naphthalene ES64L-G16RevC.02 28-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 192.96749999999997 0 1 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHNCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;/rC:-5.3613,-.8144,.0003;-3.9885,-.8144,.0003;-3.2666,.4107,.0003;-3.9845,1.6346,.0006;-5.4059,1.6052,.0008;-6.0774,.4072,.0005;-5.9221,-1.7608,.0002;-1.8449,.4402,0;-3.2617,2.8593,.0008;-5.9531,2.5597,.0009;-7.177,.3809,.0006;-1.8888,2.8594,.0005;-1.1728,1.6375,0;-3.8262,3.8038,.001;-1.3282,3.8057,.0003;-.0732,1.6639,-.0002;-1.0241,-.9911,0;-.6136,-1.7067,1.429;-1.0426,-2.6859,1.4737;.4516,-1.7806,1.4978;-.9835,-1.1177,2.2421;-.6138,-1.7069,-1.4289;.451,-1.7913,-1.4927;-1.0524,-2.6816,-1.4785;-.9738,-1.1119,-2.2421;-3.234,-2.076,0;-3.5769,-2.8523,1.2002;-4.5672,-3.2451,1.1;-2.8831,-3.6589,1.3135;-3.5301,-2.2181,2.0607;-3.5775,-2.8521,-1.2003;-2.9042,-3.6782,-1.2956;-4.5797,-3.2168,-1.1145;-3.4985,-2.2261,-2.0645; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphthalene.log nprocshared=128 mem=30GB chk=me_naphthalene.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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 me_naphthalene Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3728 1.416 1.1 1.422 1.47 1.4189 1.422 1.4217 1.4221 1.3733 1.1002 1.1 1.3729 1.65 1.3729 1.1003 1.4162 1.1 1.0999 1.65 1.65 1.07 1.07 1.07 1.07 1.07 1.07 1.47 1.47 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 120.3763 120.6477 118.976 120.5099 120.8832 118.6069 119.0959 121.7004 119.2037 119.2103 119.0596 121.73 120.4559 118.6441 120.8999 120.3516 119.0027 120.6457 120.4968 118.6409 120.8623 120.5491 118.5913 120.8596 120.3669 120.6492 118.9839 120.3239 120.685 118.991 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 2 2 2 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 34 -0.011 -179.9971 179.9952 0.009 -0.0029 -179.9936 179.991 0.0003 0.0171 -179.9875 -179.9964 -0.0011 -60.0146 59.9854 119.999 -120.001 -0.0096 179.9947 179.995 -0.0008 -179.9995 -0.0135 -0.0042 179.9818 -0.004 -179.9878 179.9916 0.0078 0.0014 179.9984 -179.9942 0.0027 0.0104 -179.999 179.9938 -0.0156 0.0084 179.9987 -179.9773 0.013 -89.9927 90.0073 89.9933 -90.0067 0.0027 179.9839 -179.9941 -0.013 -0.0078 -179.9982 -179.9892 0.0203 121.5912 -118.4088 1.5912 -58.4088 61.5912 -178.4088 119.0746 -120.9254 -0.9254 -60.9254 59.0746 179.0746 72.2422 -167.7578 -47.7578 -47.7578 72.2422 -167.7578 169.6798 -70.3201 49.6798 -70.3202 49.6798 169.6798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00558 0.00658 0.00792 0.01124 0.01288 0.01659 0.01839 0.01907 0.02002 0.02048 0.02082 0.02106 0.02151 0.02157 0.02177 0.02240 0.02283 0.02342 0.02889 0.05472 0.05771 0.06378 0.06803 0.07134 0.07368 0.07511 0.07581 0.07699 0.10832 0.12412 0.13491 0.14410 0.15119 0.15426 0.15764 0.15868 0.15975 0.15997 0.16000 0.16001 0.16021 0.16034 0.16039 0.16105 0.16180 0.16233 0.16401 0.16449 0.18444 0.19342 0.19945 0.20685 0.21297 0.22035 0.22174 0.22937 0.23582 0.24183 0.24835 0.30028 0.31697 0.33515 0.33646 0.33666 0.33669 0.33690 0.33713 0.34045 0.34762 0.35782 0.36316 0.36683 0.37126 0.37186 0.37212 0.37240 0.37260 0.37309 0.37370 0.37404 0.37547 0.37644 0.38395 0.38624 0.39592 0.41061 0.42358 0.42558 0.43036 0.48516 0.48847 0.49640 0.50391 0.81915 2.18202 -2.53085871e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.58025 2.68213 2.04823 2.65490 2.76928 2.65916 2.67322 2.68351 2.68004 2.59507 2.05082 2.04883 2.59734 3.04712 2.59765 2.05047 2.68291 2.05135 2.05280 3.06370 3.04551 2.07313 2.07206 2.07327 2.07273 2.07560 2.06923 2.79130 2.81046 2.06511 2.06026 2.05429 2.05783 2.06466 2.05755 2.05647 2.13493 2.09169 2.12166 2.22028 1.93858 2.11027 1.99684 2.17599 2.04708 2.03431 2.20177 2.10392 2.08528 2.09397 2.12595 2.06987 2.08725 2.03284 1.90899 2.33304 2.08735 2.09065 2.10519 2.13078 2.07793 2.07432 2.10391 2.10651 2.07252 1.91392 2.06594 1.96813 1.98510 1.87943 1.98796 1.86174 1.88609 1.85498 1.88018 1.97119 2.01086 1.84966 1.85858 1.88338 1.97361 1.88074 1.89776 1.93042 1.89242 1.91263 1.90443 1.91481 1.90886 1.90395 1.91481 1.90401 1.91862 1.90994 1.91239 0.01363 -3.04223 3.14007 0.08422 0.02214 -3.13607 -3.10469 0.02028 -0.04515 3.08339 3.02330 -0.13135 -0.75018 1.34774 2.46968 -1.71558 0.03955 -3.10893 -3.08759 0.04711 3.10423 -0.15655 -0.05097 2.97142 -0.00450 3.13147 -3.13846 -0.00249 -0.00856 3.13491 3.12544 -0.01427 -0.02659 3.13178 3.12065 -0.00416 0.01645 3.13401 -2.96943 0.14814 -1.63229 2.35938 1.36160 -0.92992 -0.02319 3.13778 3.11651 -0.00570 0.01926 -3.09877 3.14151 0.02348 3.05146 -1.17265 0.87972 -0.88955 1.16953 -3.06129 1.27799 -2.96865 -0.79330 -0.98897 1.04759 -3.06025 1.18571 -3.00995 -0.92752 -0.90247 1.18506 -3.01570 3.11555 -1.06501 1.03002 -1.02252 1.08011 -3.10804 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00009 0.00008 -0.00003 0.00006 -0.00008 0.00003 0.00001 0.00001 -0.00005 0.00007 -0.00005 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00003 0.00003 0.00004 -0.00001 -0.00004 -0.00003 -0.00004 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00009 0.00007 0.00002 0.00004 0.00001 -0.00007 -0.00011 0.00000 -0.00006 0.00004 -0.00003 -0.00000 0.00007 -0.00004 0.00004 0.00005 -0.00006 0.00012 0.00000 0.00008 0.00003 0.00001 -0.00004 -0.00006 0.00004 0.00007 0.00017 -0.00000 0.00002 -0.00013 -0.00011 0.00001 0.00005 -0.00009 -0.00005 -0.00003 -0.00015 0.00003 -0.00008 0.00004 -0.00000 -0.00002 -0.00006 -0.00002 0.00007 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0.00013 -0.00003 -0.00000 0.00008 0.00025 0.00029 0.00027 0.00020 0.00024 0.00022 0.00001 -0.00000 0.00001 0.00009 0.00008 0.00010 2.58025 2.68213 2.04823 2.65490 2.76925 2.65915 2.67319 2.68352 2.68006 2.59507 2.05081 2.04883 2.59732 3.04711 2.59765 2.05046 2.68293 2.05134 2.05280 3.06367 3.04549 2.07314 2.07206 2.07330 2.07276 2.07558 2.06924 2.79128 2.81048 2.06515 2.06028 2.05432 2.05785 2.06467 2.05756 2.05649 2.13493 2.09168 2.12163 2.22027 1.93861 2.11029 1.99684 2.17597 2.04709 2.03431 2.20176 2.10390 2.08530 2.09397 2.12595 2.06987 2.08725 2.03288 1.90898 2.33300 2.08735 2.09062 2.10521 2.13076 2.07794 2.07432 2.10389 2.10652 2.07253 1.91392 2.06583 1.96828 1.98510 1.87951 1.98786 1.86176 1.88610 1.85498 1.88009 1.97131 2.01079 1.84967 1.85858 1.88340 1.97366 1.88074 1.89780 1.93048 1.89247 1.91265 1.90440 1.91475 1.90880 1.90392 1.91479 1.90398 1.91864 1.90996 1.91243 0.01364 -3.04222 3.14011 0.08425 0.02212 -3.13610 -3.10474 0.02022 -0.04513 3.08324 3.02332 -0.13149 -0.75013 1.34787 2.46973 -1.71545 0.03952 -3.10904 -3.08744 0.04719 3.10437 -0.15650 -0.05101 2.97130 -0.00447 3.13154 -3.13835 -0.00234 -0.00861 3.13481 3.12532 -0.01444 -0.02659 3.13179 3.12061 -0.00419 0.01641 3.13392 -2.96936 0.14815 -1.63221 2.35935 1.36159 -0.93004 -0.02320 3.13778 3.11654 -0.00566 0.01931 -3.09865 3.14156 0.02359 3.05156 -1.17247 0.87989 -0.88947 1.16968 -3.06114 1.27801 -2.96860 -0.79318 -0.98899 1.04759 -3.06018 1.18596 -3.00966 -0.92725 -0.90227 1.18530 -3.01548 3.11556 -1.06501 1.03004 -1.02243 1.08019 -3.10795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.000786 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.245869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3654 1.4193 1.0839 1.4049 1.4654 1.4072 1.4146 1.4201 1.4182 1.3733 1.0852 1.0842 1.3745 1.6125 1.3746 1.0851 1.4197 1.0855 1.0863 1.6212 1.6116 1.0971 1.0965 1.0971 1.0968 1.0984 1.095 1.4771 1.4872 1.0928 1.0902 1.0871 1.089 1.0926 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 117.8269 122.3224 119.8451 121.5621 127.2125 111.0723 120.9095 114.4108 124.6751 117.2891 116.5574 126.1523 120.5457 119.4778 119.9757 121.8077 118.5951 119.5904 116.4732 109.377 133.6733 119.5961 119.7852 120.6186 122.0846 119.0568 118.8495 120.545 120.6943 118.7468 109.6595 118.3696 112.7656 113.7376 107.6833 113.9019 106.6697 108.0649 106.2825 107.7263 112.9407 115.2137 105.978 106.4886 107.9099 113.0794 107.7587 108.7339 110.605 108.4276 109.5858 109.1159 109.7105 109.3695 109.0883 109.7105 109.0917 109.9291 109.4313 109.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 2 2 2 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 0.7807 -174.307 179.913 4.8252 1.2687 -179.6835 -177.8859 1.1619 -2.5868 176.6654 173.2221 -7.5256 -42.9824 77.22 141.5023 -98.2954 2.2663 -178.1288 -176.9058 2.6992 177.8595 -8.9699 -2.9206 170.25 -0.258 179.4199 -179.8204 -0.1425 -0.4904 179.6172 179.0748 -0.8176 -1.5235 179.438 178.8002 -0.2383 0.9423 179.5658 -170.1355 8.4879 -93.5235 135.1824 78.0138 -53.2803 -1.3286 179.7817 178.5629 -0.3268 1.1033 -177.5466 179.9952 1.3453 174.8359 -67.1877 50.4045 -50.9675 67.009 -175.3988 73.2232 -170.0909 -45.4529 -56.6636 60.0224 -175.3397 67.9359 -172.4575 -53.143 -51.7078 67.8988 -172.7867 178.5077 -61.0205 59.016 -58.5861 61.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88467 0.23406 0.22994 0.17872 0.74908 0.52164 0.52315 0.45025 0.46974 0.18225 0.22397 0.36817 0.08927 -0.10700 0.07950 0.05347 0.00449 0.00994 0.00587 0.01783 0.01867 1.10448 0.88450 0.23627 0.20999 0.18556 0.75708 0.52378 0.49632 0.46185 0.41106 0.09619 0.10955 0.36840 -0.14013 -0.05498 0.17963 -0.06629 0.00712 0.01320 0.01141 0.02631 0.03281 1.10434 0.88465 0.23915 0.23507 0.17259 0.75837 0.53873 0.52580 0.44856 0.38031 0.21124 0.18948 0.35694 -0.06508 -0.02510 0.06693 0.03334 0.00503 0.01031 0.01066 0.02113 0.02818 1.10439 0.88479 0.23229 0.23587 0.16939 0.75953 0.53107 0.53851 0.44213 0.36867 0.13723 0.21449 0.34655 -0.13274 -0.09169 -0.02664 -0.04455 0.00503 0.01109 0.01122 0.02361 0.02427 1.10442 0.88469 0.22940 0.23595 0.17191 0.75460 0.52338 0.52585 0.43649 0.46787 0.18528 0.21645 0.36002 0.08887 0.01102 -0.01422 0.02372 0.00455 0.00859 0.00658 0.01832 0.01976 1.10442 0.88472 0.22903 0.23543 0.17193 0.75410 0.51919 0.52843 0.43715 0.44331 0.26671 0.14888 0.36618 0.22884 0.12293 -0.10540 0.01218 0.00391 0.00415 0.01220 0.02190 0.01618 0.27147 0.49228 0.04302 -0.02595 0.00719 0.01198 0.00628 1.10452 0.88451 0.22707 0.25085 0.15223 0.76043 0.52178 0.55929 0.39139 0.46994 0.18481 0.20009 0.33195 -0.16110 0.09712 0.02147 -0.06789 0.00432 0.00906 0.00974 0.02138 0.01463 1.10438 0.88472 0.23656 0.22650 0.17655 0.75141 0.52790 0.51661 0.44608 0.46125 0.16465 0.24950 0.37402 -0.15243 -0.03946 0.07331 0.03487 0.00450 0.00967 0.00480 0.01710 0.02102 0.27170 0.49467 0.03687 -0.02656 0.00699 0.01185 0.00582 0.27234 0.49359 0.02205 -0.04881 0.01416 0.00416 0.00627 1.10446 0.88468 0.23697 0.23078 0.16638 0.75742 0.52791 0.52455 0.42480 0.44503 0.18020 0.21708 0.36090 0.21662 0.01924 0.06797 0.01045 0.00403 0.00970 0.00671 0.01669 0.02181 1.10441 0.88470 0.22882 0.23465 0.17329 0.75104 0.51784 0.52883 0.43869 0.48276 0.28375 0.15623 0.37786 -0.21805 0.09190 0.07991 0.02133 0.00385 0.00415 0.00981 0.02488 0.01650 0.27191 0.49427 0.03803 -0.04256 0.00595 0.01275 0.00611 0.27273 0.49615 0.03012 -0.04272 0.00731 0.01106 0.00589 0.27290 0.49531 0.04085 -0.06326 0.01416 0.00414 0.00608 1.13234 0.85463 0.11508 0.16180 0.18827 0.60586 0.27862 0.36710 0.42064 0.12598 0.03436 0.10472 0.13524 0.40103 0.09380 0.09559 0.11197 0.03698 0.02269 0.02295 0.03114 0.02693 1.10429 0.88485 0.21036 0.20797 0.22552 0.72975 0.49615 0.49083 0.52993 0.50907 0.37603 0.34821 0.36728 0.08552 0.00884 0.01829 -0.07137 0.00636 0.00718 0.00584 0.00690 0.00727 0.27074 0.48541 0.07690 0.00034 0.00527 0.01152 0.00658 0.26891 0.48278 0.06357 -0.02756 0.01043 0.00695 0.00635 0.27057 0.48245 0.07294 -0.02302 0.00832 0.00598 0.00918 1.10427 0.88489 0.21779 0.21038 0.21701 0.72806 0.51428 0.49776 0.51053 0.50996 0.38626 0.34987 0.35838 0.06807 -0.01105 -0.00182 -0.03519 0.01385 0.00308 0.00206 0.01022 0.00428 0.26850 0.48372 0.06679 -0.01282 0.01176 0.00636 0.00577 0.26995 0.48417 0.07125 -0.01410 0.00579 0.01205 0.00565 0.27142 0.48373 0.07356 -0.01215 0.00610 0.00536 0.01219 1.09552 0.89584 0.28630 0.24612 0.24031 0.85581 0.64606 0.57702 0.56860 0.75886 0.51882 0.37671 0.37710 -0.35689 0.08376 -0.04274 -0.06799 0.00823 0.00589 0.00900 0.00480 0.00815 1.10437 0.88480 0.22634 0.19899 0.21253 0.74005 0.53223 0.48317 0.50671 0.49690 0.32951 0.22542 0.26801 0.02857 0.01894 -0.02716 -0.03338 0.01544 0.00407 0.01518 0.00898 0.01645 0.27310 0.47805 0.04408 0.01337 0.01174 0.00545 0.00432 0.27253 0.46944 0.01755 -0.01982 0.00920 0.00798 0.00418 0.27271 0.46674 0.01008 -0.00169 0.00488 0.00455 0.01243 1.10440 0.88474 0.22730 0.22554 0.18263 0.74416 0.53372 0.53132 0.45229 0.48681 0.33683 0.33829 0.16216 0.09201 0.02433 0.03330 -0.04759 0.01786 0.00834 0.01512 0.00883 0.01038 0.27309 0.46771 0.01548 0.00117 0.00832 0.00973 0.00360 0.27301 0.47378 0.02703 -0.00247 0.01268 0.00527 0.00321 0.27241 0.46738 0.00868 -0.00449 0.00518 0.00958 0.00687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H -0.292048 0.145907 -0.130645 0.255504 -0.263480 -0.406396 0.193728 0.012399 -0.093525 0.198649 0.236240 -0.434381 -0.197146 0.213550 0.219462 0.229820 -0.367726 -0.555090 0.143235 0.188572 0.173566 -0.542935 0.169938 0.165241 0.159794 -0.095281 -0.256107 0.169891 0.238945 0.230299 -0.372764 0.220905 0.207487 0.234394 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.375086 -0.352828 -0.350264 -0.321415 -0.283230 0.017743 0.036068 0.043942 0.047022 0.047535 1.150355 1.369580 1.244857 1.145081 1.226781 1.283320 0.146523 1.249232 0.123803 0.126751 6.210637303791D+02 -3.6053 -2.4229 -0.5883 4.3834 -74.1261 -83.5357 -102.1110 13.9558 -0.1750 0.4315 12.4648 3.0552 -15.5200 13.9558 -0.1750 0.4315 742.4153 66.1754 -7.5209 233.5626 -20.2557 11.7619 303.5590 17.3277 -1.2328 -4.4808 -6219.9289 -2010.3270 -518.5518 57.2395 -41.6592 -36.5164 2.7750 95.9605 31.7200 -1295.8327 -1324.2933 -465.7175 21.7781 20.8693 12.7285 0 -623.9248705 3.019E-9 6.069E-6 9.2672681,2.2714919,-11.5387599,10.3758035,-0.1301241,0.3208074 C01 [X(C14H18B1N1)] -1.4184254 -0.9532507 -0.2314356 0.000003745 -0.000001751 -0.000004125 0.000014860 -0.000002854 0.000001201 0.000000407 -0.000001937 -0.000007977 0.000003117 -0.000004274 -0.000002016 -0.000002168 0.000009580 0.000007614 -0.000001627 0.000001626 0.000002762 -0.000000214 0.000003007 -0.000000784 -0.000004228 0.000006914 -0.000003811 0.000003685 0.000004011 0.000008244 0.000001000 -0.000004201 -0.000001087 0.000002853 -0.000000687 -0.000002020 0.000000969 0.000010613 0.000001750 0.000004232 -0.000014679 0.000001107 0.000000264 -0.000003628 -0.000000054 -0.000002086 -0.000002716 0.000003343 -0.000001503 -0.000000605 0.000005364 0.000007018 0.000006614 0.000014281 0.000002020 -0.000003530 -0.000006489 -0.000001058 -0.000003297 -0.000000798 0.000000283 -0.000000088 0.000002157 -0.000009977 0.000002173 0.000001109 -0.000012729 -0.000008728 -0.000000420 0.000004983 0.000005753 0.000005039 0.000002532 0.000002704 -0.000004311 -0.000002589 0.000003686 -0.000005263 -0.000011508 -0.000006050 0.000001006 0.000013094 0.000012948 -0.000017859 -0.000011707 -0.000009439 0.000000262 0.000003808 -0.000007206 0.000004133 -0.000001810 -0.000000788 0.000009979 -0.000009051 0.000004977 -0.000015435 0.000004963 -0.000003944 0.000001174 -0.000004781 -0.000000667 0.000001543 0.000003202 0.000006461 0.000000382 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:34nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHN4CHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2s17;s26;s27;s27;s27;s26;s31;s31;s31;/rC:-5.3842,-.7992,.4117;-4.0451,-.7849,.1454;-3.3406,.4195,-.0177;-4.0054,1.6586,.0349;-5.3989,1.6388,.3074;-6.0548,.4484,.5034;-5.9401,-1.721,.5384;-1.9488,.2607,-.2147;-3.2117,2.8138,-.1823;-5.9451,2.5748,.3654;-7.1173,.4517,.7195;-1.8643,2.6773,-.4176;-1.2245,1.4098,-.4245;-3.672,3.7961,-.1596;-1.2657,3.567,-.5862;-.1497,1.3679,-.5764;-1.5445,-1.2791,.0419;-1.0745,-1.4703,1.5817;-.869,-2.5129,1.8545;-.1356,-.9196,1.7142;-1.7786,-1.059,2.3157;-.5519,-1.9951,-1.0066;.4548,-1.5917,-.8424;-.4725,-3.0792,-.8492;-.7867,-1.8244,-2.0624;-3.1792,-1.9401,-.1062;-3.4343,-3.0665,.8147;-4.4171,-3.5044,.6236;-2.6679,-3.8247,.6523;-3.3826,-2.7159,1.8424;-3.4261,-2.3971,-1.4998;-2.7729,-3.2404,-1.719;-4.4709,-2.6969,-1.6096;-3.2067,-1.581,-2.1863; Gaussian 16 GINC-IRENE5889 PENASFRA me_naphthalene ES64L-G16RevC.02 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:34nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHN4CHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2s17;s26;s27;s27;s27;s26;s31;s31;s31;/rC:-5.3842,-.7992,.4117;-4.0451,-.7849,.1454;-3.3406,.4195,-.0177;-4.0054,1.6586,.0349;-5.3989,1.6388,.3074;-6.0548,.4484,.5034;-5.9401,-1.721,.5384;-1.9488,.2607,-.2147;-3.2117,2.8138,-.1823;-5.9451,2.5748,.3654;-7.1173,.4517,.7195;-1.8643,2.6773,-.4176;-1.2245,1.4098,-.4245;-3.672,3.7961,-.1596;-1.2657,3.567,-.5862;-.1497,1.3679,-.5764;-1.5445,-1.2791,.0419;-1.0745,-1.4703,1.5817;-.869,-2.5129,1.8545;-.1356,-.9196,1.7142;-1.7786,-1.059,2.3157;-.5519,-1.9951,-1.0066;.4548,-1.5917,-.8424;-.4725,-3.0792,-.8492;-.7867,-1.8244,-2.0624;-3.1792,-1.9401,-.1062;-3.4343,-3.0665,.8147;-4.4171,-3.5044,.6236;-2.6679,-3.8247,.6523;-3.3826,-2.7159,1.8424;-3.4261,-2.3971,-1.4998;-2.7729,-3.2404,-1.719;-4.4709,-2.6969,-1.6096;-3.2067,-1.581,-2.1863; me_naphthalene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3654 1.4193 1.0839 1.4049 1.4654 1.4072 1.4146 1.4201 1.4182 1.3733 1.0852 1.0842 1.3745 1.6125 1.3746 1.0851 1.4197 1.0855 1.0863 1.6212 1.6116 1.0971 1.0965 1.0971 1.0968 1.0984 1.095 1.4771 1.4872 1.0928 1.0902 1.0871 1.089 1.0926 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 117.8269 122.3224 119.8451 121.5621 127.2125 111.0723 120.9095 114.4108 124.6751 117.2891 116.5574 126.1523 120.5457 119.4778 119.9757 121.8077 118.5951 119.5904 116.4732 109.377 133.6733 119.5961 119.7852 120.6186 122.0846 119.0568 118.8495 120.545 120.6943 118.7468 109.6595 118.3696 112.7656 113.7376 107.6833 113.9019 106.6697 108.0649 106.2825 107.7263 112.9407 115.2137 105.978 106.4886 107.9099 113.0794 107.7587 108.7339 110.605 108.4276 109.5858 109.1159 109.7105 109.3695 109.0883 109.7105 109.0917 109.9291 109.4313 109.572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 2 2 2 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 34 0.7807 -174.307 179.913 4.8252 1.2687 -179.6835 -177.8859 1.1619 -2.5868 176.6654 173.2221 -7.5256 -42.9824 77.22 141.5023 -98.2954 2.2663 -178.1288 -176.9058 2.6992 177.8595 -8.9699 -2.9206 170.25 -0.258 179.4199 -179.8204 -0.1425 -0.4904 179.6172 179.0748 -0.8176 -1.5235 179.438 178.8002 -0.2383 0.9423 179.5658 -170.1355 8.4879 -93.5235 135.1824 78.0138 -53.2803 -1.3286 179.7817 178.5629 -0.3268 1.1033 -177.5466 179.9952 1.3453 174.8359 -67.1877 50.4045 -50.9675 67.009 -175.3988 73.2232 -170.0909 -45.4529 -56.6636 60.0224 -175.3397 67.9359 -172.4575 -53.143 -51.7078 67.8988 -172.7867 178.5077 -61.0205 59.016 -58.5861 61.8857 -178.0778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00390 0.00547 0.00634 0.00820 0.01012 0.01094 0.01484 0.01664 0.01698 0.01857 0.02067 0.02179 0.02208 0.02393 0.02447 0.02592 0.02734 0.02770 0.02931 0.02989 0.04673 0.04825 0.05201 0.05322 0.05763 0.06107 0.06143 0.06241 0.06454 0.08796 0.09904 0.10430 0.10625 0.10943 0.10978 0.11110 0.11441 0.11615 0.11722 0.12022 0.12337 0.12361 0.12858 0.13418 0.13813 0.14846 0.16159 0.16862 0.17187 0.18064 0.18223 0.18387 0.19049 0.19237 0.19797 0.19955 0.20716 0.21162 0.22239 0.23007 0.24505 0.28298 0.29311 0.31020 0.32576 0.32796 0.32987 0.33117 0.33285 0.33695 0.33718 0.33836 0.33976 0.34183 0.34650 0.34786 0.35184 0.35302 0.35550 0.35854 0.35893 0.36003 0.36128 0.36219 0.36340 0.36614 0.39178 0.39657 0.41861 0.44711 0.48800 0.49695 0.50900 0.52406 0.79923 2.14017 Angle between quadratic step and forces= 63.16 degrees. 1 2 0.00016547 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.58025 2.68213 2.04823 2.65490 2.76928 2.65916 2.67322 2.68351 2.68004 2.59507 2.05082 2.04883 2.59734 3.04712 2.59765 2.05047 2.68291 2.05135 2.05280 3.06370 3.04551 2.07313 2.07206 2.07327 2.07273 2.07560 2.06923 2.79130 2.81046 2.06511 2.06026 2.05429 2.05783 2.06466 2.05755 2.05647 2.13493 2.09169 2.12166 2.22028 1.93858 2.11027 1.99684 2.17599 2.04708 2.03431 2.20177 2.10392 2.08528 2.09397 2.12595 2.06987 2.08725 2.03284 1.90899 2.33304 2.08735 2.09065 2.10519 2.13078 2.07793 2.07432 2.10391 2.10651 2.07252 1.91392 2.06594 1.96813 1.98510 1.87943 1.98796 1.86174 1.88609 1.85498 1.88018 1.97119 2.01086 1.84966 1.85858 1.88338 1.97361 1.88074 1.89776 1.93042 1.89242 1.91263 1.90443 1.91481 1.90886 1.90395 1.91481 1.90401 1.91862 1.90994 1.91239 0.01363 -3.04223 3.14007 0.08422 0.02214 -3.13607 -3.10469 0.02028 -0.04515 3.08339 3.02330 -0.13135 -0.75018 1.34774 2.46968 -1.71558 0.03955 -3.10893 -3.08759 0.04711 3.10423 -0.15655 -0.05097 2.97142 -0.00450 3.13147 -3.13846 -0.00249 -0.00856 3.13491 3.12544 -0.01427 -0.02659 3.13178 3.12065 -0.00416 0.01645 3.13401 -2.96943 0.14814 -1.63229 2.35938 1.36160 -0.92992 -0.02319 3.13778 3.11651 -0.00570 0.01926 -3.09877 3.14151 0.02348 3.05146 -1.17265 0.87972 -0.88955 1.16953 -3.06129 1.27799 -2.96865 -0.79330 -0.98897 1.04759 -3.06025 1.18571 -3.00995 -0.92752 -0.90247 1.18506 -3.01570 3.11555 -1.06501 1.03002 -1.02252 1.08011 -3.10804 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00017 0.00003 0.00006 -0.00012 0.00002 0.00001 0.00000 -0.00010 0.00014 -0.00007 0.00001 -0.00000 0.00002 0.00005 0.00000 0.00004 0.00006 0.00005 0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00003 0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00002 -0.00004 -0.00006 0.00003 -0.00014 0.00005 -0.00012 0.00006 0.00013 0.00004 0.00011 -0.00003 -0.00011 0.00016 0.00008 0.00015 0.00004 -0.00004 -0.00015 0.00001 0.00006 0.00010 0.00015 -0.00005 -0.00010 -0.00014 -0.00019 0.00000 0.00002 -0.00004 -0.00002 -0.00004 -0.00011 0.00010 0.00003 0.00011 -0.00002 -0.00001 -0.00015 -0.00002 0.00001 0.00003 0.00005 0.00007 0.00013 0.00004 0.00011 0.00006 0.00015 0.00012 0.00005 0.00013 0.00010 -0.00004 -0.00002 0.00007 -0.00009 -0.00006 0.00002 0.00028 0.00033 0.00030 0.00022 0.00027 0.00025 -0.00004 -0.00006 -0.00003 0.00004 0.00002 0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00017 0.00003 0.00006 -0.00012 0.00002 0.00001 0.00000 -0.00010 0.00014 -0.00007 0.00001 -0.00000 0.00002 0.00005 0.00000 0.00004 0.00006 0.00005 0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00003 0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00002 -0.00004 -0.00006 0.00003 -0.00014 0.00005 -0.00012 0.00006 0.00013 0.00004 0.00011 -0.00003 -0.00011 0.00016 0.00008 0.00015 0.00004 -0.00004 -0.00015 0.00001 0.00006 0.00010 0.00015 -0.00005 -0.00010 -0.00014 -0.00019 0.00000 0.00002 -0.00004 -0.00002 -0.00004 -0.00011 0.00010 0.00003 0.00011 -0.00002 -0.00001 -0.00015 -0.00002 0.00001 0.00003 0.00005 0.00007 0.00013 0.00004 0.00011 0.00006 0.00015 0.00012 0.00005 0.00013 0.00010 -0.00004 -0.00002 0.00007 -0.00009 -0.00006 0.00002 0.00028 0.00033 0.00030 0.00022 0.00027 0.00025 -0.00004 -0.00006 -0.00003 0.00004 0.00002 0.00005 2.58024 2.68214 2.04822 2.65490 2.76925 2.65915 2.67319 2.68352 2.68005 2.59507 2.05081 2.04883 2.59732 3.04710 2.59765 2.05046 2.68293 2.05134 2.05279 3.06366 3.04548 2.07313 2.07207 2.07330 2.07276 2.07558 2.06925 2.79129 2.81048 2.06516 2.06028 2.05432 2.05785 2.06467 2.05756 2.05648 2.13493 2.09168 2.12163 2.22027 1.93861 2.11029 1.99684 2.17597 2.04708 2.03431 2.20176 2.10390 2.08530 2.09397 2.12596 2.06986 2.08725 2.03287 1.90898 2.33300 2.08736 2.09062 2.10520 2.13076 2.07793 2.07433 2.10390 2.10651 2.07253 1.91390 2.06583 1.96830 1.98513 1.87949 1.98784 1.86176 1.88610 1.85498 1.88008 1.97133 2.01079 1.84967 1.85857 1.88340 1.97365 1.88075 1.89780 1.93048 1.89247 1.91265 1.90442 1.91475 1.90880 1.90391 1.91478 1.90398 1.91865 1.90996 1.91244 0.01361 -3.04227 3.14010 0.08422 0.02214 -3.13609 -3.10474 0.02022 -0.04512 3.08325 3.02335 -0.13147 -0.75012 1.34788 2.46972 -1.71547 0.03952 -3.10905 -3.08742 0.04719 3.10438 -0.15652 -0.05101 2.97128 -0.00449 3.13153 -3.13835 -0.00234 -0.00861 3.13481 3.12530 -0.01446 -0.02659 3.13181 3.12061 -0.00418 0.01641 3.13391 -2.96933 0.14817 -1.63218 2.35936 1.36158 -0.93006 -0.02321 3.13779 3.11654 -0.00565 0.01932 -3.09864 3.14155 0.02359 3.05152 -1.17250 0.87984 -0.88950 1.16966 -3.06118 1.27794 -2.96866 -0.79323 -0.98906 1.04752 -3.06023 1.18599 -3.00962 -0.92722 -0.90225 1.18533 -3.01545 3.11551 -1.06506 1.03000 -1.02248 1.08013 -3.10799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.000863 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.407315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3654 1.4193 1.0839 1.4049 1.4654 1.4072 1.4146 1.4201 1.4182 1.3733 1.0852 1.0842 1.3745 1.6125 1.3746 1.0851 1.4197 1.0855 1.0863 1.6212 1.6116 1.0971 1.0965 1.0971 1.0968 1.0984 1.095 1.4771 1.4872 1.0928 1.0902 1.0871 1.089 1.0926 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 18 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 22 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 117.8269 122.3224 119.8451 121.5621 127.2125 111.0723 120.9095 114.4108 124.6751 117.2891 116.5574 126.1523 120.5457 119.4778 119.9757 121.8077 118.5951 119.5904 116.4732 109.377 133.6733 119.5961 119.7852 120.6186 122.0846 119.0568 118.8495 120.545 120.6943 118.7468 109.6595 118.3696 112.7656 113.7376 107.6833 113.9019 106.6697 108.0649 106.2825 107.7263 112.9407 115.2137 105.978 106.4886 107.9099 113.0794 107.7587 108.7339 110.605 108.4276 109.5858 109.1159 109.7105 109.3695 109.0883 109.7105 109.0917 109.9291 109.4313 109.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 8 8 8 18 18 18 2 2 2 31 31 31 2 2 2 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 18 22 13 15 13 15 8 16 8 16 19 20 21 19 20 21 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 0.7807 -174.307 179.913 4.8252 1.2687 -179.6835 -177.8859 1.1619 -2.5868 176.6654 173.2221 -7.5256 -42.9824 77.22 141.5023 -98.2954 2.2663 -178.1288 -176.9058 2.6992 177.8595 -8.9699 -2.9206 170.25 -0.258 179.4199 -179.8204 -0.1425 -0.4904 179.6172 179.0748 -0.8176 -1.5235 179.438 178.8002 -0.2383 0.9423 179.5658 -170.1355 8.4879 -93.5235 135.1824 78.0138 -53.2803 -1.3286 179.7817 178.5629 -0.3268 1.1033 -177.5466 179.9952 1.3453 174.8359 -67.1877 50.4045 -50.9675 67.009 -175.3988 73.2232 -170.0909 -45.4529 -56.6636 60.0224 -175.3397 67.9359 -172.4575 -53.143 -51.7078 67.8988 -172.7867 178.5077 -61.0205 59.016 -58.5861 61.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.365408 0.000000 2.417901 1.404910 0.000000 2.843275 2.446413 1.407166 0.000000 2.440268 2.780916 2.414330 1.420055 0.000000 1.419323 2.384973 2.763972 2.425808 1.373251 0.000000 1.083877 2.149818 3.413042 3.926674 3.410936 2.172654 0.000000 3.649375 2.370140 1.414605 2.499240 3.751678 4.172577 4.519397 0.000000 4.257472 3.708449 2.403323 1.418218 2.530630 3.761458 5.341124 2.848562 0.000000 3.420592 3.866016 3.402258 2.170491 1.085247 2.133729 4.299262 4.654253 2.797929 0.000000 2.159392 3.361106 3.848101 3.407217 2.128779 1.084197 2.477738 5.255693 4.652485 2.450853 0.000000 5.016315 4.130350 2.727010 2.413829 3.754662 4.834959 6.072149 2.426559 1.374617 4.156507 5.817183 0.000000 4.783509 3.619037 2.371434 2.829475 4.244202 5.011682 5.741598 1.374455 2.445091 4.925902 6.078706 1.419734 0.000000 4.937059 4.606300 3.395734 2.171994 2.802501 4.162275 6.005794 3.933413 1.085063 2.633245 4.881291 2.141561 3.428479 0.000000 6.084537 5.215338 3.812443 3.396064 4.647533 5.817959 7.146868 3.396546 2.125413 4.877133 6.756487 1.085527 2.163623 2.454530 0.000000 5.750885 4.508864 3.375350 3.914598 5.329923 6.073020 6.656794 2.143235 3.409010 5.994120 7.145982 2.163132 1.086296 4.298377 2.466056 0.000000 3.887252 2.551083 2.472803 3.832260 4.841590 4.851821 4.445623 1.612468 4.425055 5.858514 5.874583 3.995726 2.747734 5.506735 4.894557 3.055199 0.000000 4.515859 3.370007 3.356274 4.557730 5.476388 5.444954 4.982509 2.643380 5.102192 6.447063 6.399413 4.671518 3.513176 6.124854 5.487349 3.683515 1.621239 0.000000 5.040369 3.999238 4.267604 5.527110 6.336366 6.122636 5.298586 3.624848 6.165161 7.339466 7.008384 5.752384 4.550540 7.191363 6.563466 4.635420 2.294316 1.097055 0.000000 5.409125 4.214614 3.881274 4.943910 6.018842 6.194674 5.976330 2.898445 5.195838 6.912275 7.184211 4.524389 3.344539 6.185029 5.167091 3.237293 2.216000 1.096489 1.759527 0.000000 4.085742 3.149942 3.173429 4.188839 4.941483 4.882899 4.573295 2.858895 4.826193 5.862406 5.773345 4.630125 3.729728 5.769233 5.484938 4.111912 2.296404 1.097129 1.775863 1.755150 0.000000 5.176238 3.872258 3.819052 5.134305 6.198812 6.207491 5.612097 2.768921 5.556899 7.200891 7.216003 4.888757 3.519201 6.632517 5.623440 3.414180 1.611615 2.692181 2.924800 2.955124 3.663181 0.000000 6.024530 4.677154 4.373774 5.588142 6.784074 6.953270 6.543578 3.098775 5.769476 7.731537 7.996939 4.876709 3.464668 6.820908 5.444071 3.032418 2.208343 2.868743 3.142310 2.708608 3.904541 1.096841 0.000000 5.559950 4.360761 4.599804 5.975763 6.918542 6.740555 5.802143 3.706300 6.532594 7.961886 7.686399 5.938005 4.571360 7.614574 6.698536 4.467174 2.276754 2.976613 2.790677 3.368757 3.975385 1.098358 1.752910 0.000000 5.320708 4.070952 3.967186 5.185590 6.235565 6.285084 5.773513 3.018646 5.561311 7.201140 7.279856 4.912373 3.651684 6.598166 5.610326 3.578378 2.302133 3.672574 3.977791 3.937693 4.553877 1.094990 1.756082 1.773442 0.000000 2.536151 1.465440 2.366804 3.695056 4.231623 3.787551 2.843645 2.523693 4.754574 5.315708 4.680922 4.811012 3.891526 5.757557 5.849784 4.510184 1.769505 2.738469 3.083662 3.690294 2.933148 2.777881 3.724141 3.029129 3.092658 0.000000 3.017489 2.454871 3.585250 4.822974 5.124131 4.395239 2.857590 3.786324 5.968309 6.191109 5.094229 6.080620 5.143537 6.935450 7.118180 5.691013 2.713578 2.950370 2.822816 4.037240 3.004034 3.574002 4.477281 3.397178 4.102516 1.477095 0.000000 2.880702 2.786142 4.119188 5.212810 5.245624 4.280293 2.346786 4.579442 6.482424 6.273601 4.790734 6.768614 5.953229 7.380097 7.835820 6.587147 3.680040 4.028470 3.884225 5.118754 3.975527 4.458251 5.435381 4.232004 4.818472 2.124190 1.092811 0.000000 4.073099 3.375478 4.349153 5.677792 6.117788 5.454588 3.891797 4.237824 6.712793 7.195545 6.171659 6.638228 5.535640 7.729420 7.624808 5.900393 2.848692 2.990944 2.530213 3.997428 3.347615 3.252286 4.119701 2.762275 3.861407 2.094886 1.090244 1.778540 0.000000 3.118798 2.654609 3.645893 4.774024 5.038333 4.352677 3.038213 3.891943 5.891122 6.061244 5.024145 6.041422 5.178569 6.818881 7.060750 5.742812 2.947047 2.635702 2.521842 3.712953 2.354169 4.080404 4.816416 3.980644 4.772999 2.107154 1.087084 1.782503 1.776665 0.000000 3.168783 2.385135 3.183893 4.374890 4.842107 4.361117 3.306317 3.301143 5.379090 5.877389 5.163876 5.418410 4.527211 6.341287 6.408750 5.075663 2.677134 3.985478 4.219320 4.831086 4.366030 2.943790 4.017709 3.100303 2.758835 1.487231 2.409307 2.591722 2.691562 3.357580 0.000000 4.161498 3.335224 4.075731 5.347471 5.899846 5.414474 4.175607 3.898655 6.261515 6.944310 6.200901 6.126787 5.069288 7.263052 7.063657 5.424304 2.907998 4.112434 4.113827 4.912018 4.693141 2.644108 3.728903 2.464589 2.463379 2.111145 2.624333 2.874176 2.444526 3.651050 1.088956 0.000000 2.919061 2.630037 3.677525 4.678894 4.830550 4.106824 2.779360 4.129708 5.830142 5.819329 4.726687 6.090758 5.367412 6.700748 7.110386 6.021908 3.647169 4.819172 5.000716 5.744657 5.033791 4.026827 5.106177 4.087972 3.813193 2.121702 2.662358 2.375286 3.104693 3.619479 1.092570 1.786229 0.000000 3.478814 2.602604 2.953434 4.008316 4.625017 4.411814 3.862019 2.976821 4.830092 5.592855 5.278982 4.802388 3.997254 5.765139 5.729696 4.542355 2.796258 4.330857 4.760360 5.008284 4.751838 2.934529 3.900383 3.392387 2.435444 2.111078 3.356251 3.613901 3.658232 4.189177 1.088809 1.777700 1.782197 0.000000 0.7708527 0.5737044 0.3874718 1 -623.924870483 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.21D+02 5.21D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.03D+01 4.30D-01. 102 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 2.45D-01 8.10D-02. 102 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.59D-03 5.90D-03. 102 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.91D-05 4.73D-04. 102 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.37D-07 3.18D-05. 99 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 9.44D-10 2.31D-06. 41 vectors produced by pass 7 Test12= 2.37D-14 1.00D-09 XBig12= 5.69D-12 1.71D-07. 3 vectors produced by pass 8 Test12= 2.37D-14 1.00D-09 XBig12= 3.61D-14 1.29D-08. 1 vectors produced by pass 9 Test12= 2.37D-14 1.00D-09 XBig12= 1.84D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 756 with 105 vectors. Isotropic polarizability for W= 0.000000 213.37 Bohr**3. 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-0.06326 0.01416 0.00414 0.00608 1.13234 0.85463 0.11508 0.16180 0.18827 0.60586 0.27862 0.36710 0.42064 0.12598 0.03436 0.10472 0.13524 0.40103 0.09380 0.09559 0.11197 0.03698 0.02269 0.02295 0.03114 0.02693 1.10429 0.88485 0.21036 0.20797 0.22552 0.72975 0.49615 0.49083 0.52993 0.50907 0.37603 0.34821 0.36728 0.08552 0.00884 0.01829 -0.07137 0.00636 0.00718 0.00584 0.00690 0.00727 0.27074 0.48541 0.07690 0.00034 0.00527 0.01152 0.00658 0.26891 0.48278 0.06357 -0.02756 0.01043 0.00695 0.00635 0.27057 0.48245 0.07294 -0.02302 0.00832 0.00598 0.00918 1.10427 0.88489 0.21779 0.21038 0.21701 0.72806 0.51428 0.49776 0.51053 0.50996 0.38626 0.34987 0.35838 0.06807 -0.01105 -0.00182 -0.03519 0.01385 0.00308 0.00206 0.01022 0.00428 0.26850 0.48372 0.06679 -0.01282 0.01176 0.00636 0.00577 0.26995 0.48417 0.07125 -0.01410 0.00579 0.01205 0.00565 0.27142 0.48373 0.07356 -0.01215 0.00610 0.00536 0.01219 1.09552 0.89584 0.28630 0.24612 0.24031 0.85581 0.64606 0.57702 0.56860 0.75886 0.51882 0.37671 0.37710 -0.35689 0.08376 -0.04274 -0.06799 0.00823 0.00589 0.00900 0.00480 0.00815 1.10437 0.88480 0.22634 0.19899 0.21253 0.74005 0.53223 0.48317 0.50671 0.49690 0.32951 0.22542 0.26801 0.02857 0.01894 -0.02716 -0.03338 0.01544 0.00407 0.01518 0.00898 0.01645 0.27310 0.47805 0.04408 0.01337 0.01174 0.00545 0.00432 0.27253 0.46944 0.01755 -0.01982 0.00920 0.00798 0.00418 0.27271 0.46674 0.01008 -0.00169 0.00488 0.00455 0.01243 1.10440 0.88474 0.22730 0.22554 0.18263 0.74416 0.53372 0.53132 0.45229 0.48681 0.33683 0.33829 0.16216 0.09201 0.02433 0.03330 -0.04759 0.01786 0.00834 0.01512 0.00883 0.01038 0.27309 0.46771 0.01548 0.00117 0.00832 0.00973 0.00360 0.27301 0.47378 0.02703 -0.00247 0.01268 0.00527 0.00321 0.27241 0.46738 0.00868 -0.00449 0.00518 0.00958 0.00687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H -0.292048 0.145907 -0.130645 0.255504 -0.263480 -0.406396 0.193728 0.012399 -0.093525 0.198649 0.236240 -0.434381 -0.197147 0.213550 0.219462 0.229821 -0.367726 -0.555090 0.143235 0.188572 0.173566 -0.542935 0.169938 0.165241 0.159794 -0.095281 -0.256107 0.169891 0.238945 0.230299 -0.372764 0.220905 0.207487 0.234394 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 22 26 27 31 C C C C C C C C C C B C C N C C -0.098321 0.145907 -0.130645 0.255504 -0.064831 -0.170156 0.012399 0.120024 -0.214919 0.032674 -0.367726 -0.049717 -0.047962 -0.095281 0.383027 0.290022 0.00000 250.609 4.414 244.031 -17.464 -6.790 145.464 241.563 10.112 229.495 -17.293 -6.866 150.122 -5.4736 0.0005 0.0006 0.0006 5.7353 10.5755 56.5227 110.6945 162.4351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5078 110.6932 162.4347 170.1524 209.5019 244.1620 256.5124 259.1724 278.6516 290.2981 296.1624 327.6859 335.3473 354.4476 357.9985 379.5940 416.6085 470.1532 478.5649 495.5722 523.9347 545.9514 566.0843 570.7768 636.5431 661.3715 686.6846 751.0019 775.6409 796.2426 805.3585 810.7609 817.8779 840.7289 862.5950 911.5100 921.5849 935.7603 955.4950 987.3526 1003.2992 1011.0834 1037.7423 1054.4524 1066.6713 1081.0653 1084.6145 1135.4615 1141.3484 1177.3904 1202.2936 1214.4209 1228.4733 1245.5224 1256.7101 1271.1280 1307.9926 1326.7401 1335.4844 1378.0490 1405.1407 1448.4044 1456.2210 1469.6929 1473.4912 1473.8564 1480.1062 1480.9673 1485.3995 1498.1678 1501.6620 1514.0400 1517.7839 1523.5138 1552.4899 1657.8716 1664.3514 1700.9745 3007.6499 3010.7210 3062.1980 3065.6074 3073.0968 3078.6150 3083.7439 3091.8928 3146.2592 3153.3665 3168.0894 3180.9635 3181.8955 3184.3502 3190.3416 3198.5328 3199.5402 3212.5028 3.3444 3.3503 3.7595 2.8197 2.3206 1.3401 2.3176 2.7723 1.4959 1.5592 1.3512 2.1585 2.0215 1.2062 2.8054 3.5378 3.1634 3.2495 3.3023 3.7191 4.6571 3.8354 3.5672 4.5238 3.6532 3.9439 3.1349 4.0819 1.3099 1.3470 1.5610 2.3892 4.8149 1.5653 2.7453 2.7833 1.4114 1.4417 2.1623 2.9382 1.3227 1.3338 2.9120 2.0369 2.5804 2.1224 2.2297 1.6408 1.6766 1.4112 1.2852 2.3179 1.7559 1.8845 1.7389 2.0820 2.3702 1.3094 1.3076 3.3233 3.2852 1.1530 2.1728 1.0840 1.0847 3.7360 1.1001 1.1217 1.0553 1.0557 1.1500 2.2081 1.0498 1.0801 4.1674 5.8712 7.6775 7.3700 1.0376 1.0390 1.0353 1.0374 1.0964 1.1006 1.0980 1.0991 1.1023 1.1016 1.0873 1.1064 1.0899 1.0875 1.1041 1.0968 1.0924 1.0966 0.0063 0.0242 0.0584 0.0481 0.0600 0.0471 0.0898 0.1097 0.0684 0.0774 0.0698 0.1366 0.1339 0.0893 0.2118 0.3003 0.3235 0.4232 0.4456 0.5381 0.7532 0.6735 0.6735 0.8683 0.8721 1.0164 0.8709 1.3564 0.4643 0.5032 0.5965 0.9253 1.8976 0.6519 1.2035 1.3625 0.7063 0.7438 1.1631 1.6876 0.7845 0.8034 1.8476 1.3343 1.7298 1.4614 1.5454 1.2463 1.2868 1.1526 1.0945 2.0141 1.5613 1.7225 1.6181 1.9821 2.3892 1.3580 1.3741 3.7183 3.8217 1.4251 2.7147 1.3795 1.3875 4.7815 1.4200 1.4495 1.3719 1.3961 1.5278 2.9823 1.4249 1.4772 5.9179 9.5077 12.5302 12.5635 5.5303 5.5492 5.7201 5.7439 6.1007 6.1462 6.1518 6.1909 6.4292 6.4537 6.4300 6.5960 6.5017 6.4972 6.6210 6.6110 6.5890 6.6675 0.8519 1.6445 1.8220 1.8136 0.6227 0.6579 1.0730 0.2800 0.4696 0.1783 0.1175 0.2062 1.0654 0.9240 2.9977 8.0171 13.7577 6.2796 1.0184 13.1247 2.4870 1.5465 0.3266 1.8026 1.4231 41.7764 3.2900 0.2483 2.0355 0.6092 104.7539 15.1577 2.1853 14.4131 11.8101 25.9169 2.0628 0.8130 48.1752 16.3986 0.0585 1.5411 13.8516 17.1478 21.6386 6.0204 21.3486 39.2071 47.4274 18.9007 19.6262 13.2863 4.6012 3.1881 2.8492 7.0033 4.6286 53.9162 58.6557 6.8294 16.6950 4.0476 2.1710 0.7651 1.4456 15.1529 5.6136 0.8107 9.5520 2.3189 8.1543 6.0756 27.1923 27.7499 8.0829 11.7535 17.7026 14.0772 35.8702 50.3734 14.1914 46.1299 17.4107 73.1301 60.2964 58.7457 13.4471 16.7748 11.7210 10.2366 22.5529 2.2693 7.7004 32.6243 31.3745 15.6251 -0.03 0.01 -0.10 -0.01 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.09 -0.04 0.01 -0.15 -0.04 0.01 -0.13 0.00 0.01 0.04 0.01 0.01 0.06 -0.02 0.01 -0.12 -0.05 0.01 -0.22 0.02 0.01 0.12 0.01 0.01 0.11 0.01 0.01 0.06 0.03 0.02 0.18 0.02 0.01 0.14 0.02 0.00 -0.04 0.16 -0.06 -0.09 0.16 -0.08 -0.14 0.18 -0.09 -0.17 0.24 -0.07 -0.01 -0.06 0.06 -0.16 -0.06 0.10 -0.24 -0.00 0.06 -0.19 -0.17 0.09 -0.13 -0.01 -0.01 0.05 0.01 0.07 0.16 -0.00 0.07 0.24 -0.01 0.04 0.19 0.06 0.16 0.13 -0.05 -0.13 0.10 -0.04 -0.14 0.14 -0.05 -0.17 0.17 -0.11 -0.19 0.02 -0.00 -0.01 -0.08 -0.01 -0.01 -0.11 -0.01 -0.00 -0.09 0.01 0.00 0.05 0.02 -0.00 0.10 0.01 -0.01 0.01 -0.00 -0.01 -0.10 -0.01 -0.00 -0.14 0.03 0.01 0.17 0.04 0.00 0.21 0.02 -0.01 0.04 0.02 0.02 0.11 -0.01 0.01 -0.06 0.05 0.02 0.31 0.03 0.03 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