Gaussian 16 17-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 192.96749999999992 0 1 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;/rC:-.9037,1.1721,.582;.4831,1.0509,.6542;1.3132,2.0948,.2336;.717,3.2619,-.2498;-.668,3.3922,-.331;-1.4795,2.339,.0845;-1.5374,.353,.9089;.9181,.1319,1.039;-1.1135,4.3055,-.7159;-2.5594,2.4308,.0207;1.6397,4.3064,-.6382;2.8923,2.1421,.2426;1.6467,5.4119,.3165;1.8389,5.0308,1.3214;2.4443,6.1132,.0525;.6921,5.9643,.3312;1.4279,4.7962,-1.9961;1.3894,3.9552,-2.6905;.4992,5.3807,-2.1045;2.2656,5.4412,-2.2794;3.7069,1.3846,-.896;3.3596,1.8624,-2.3117;3.4268,-.1274,-.7715;2.2894,1.733,-2.5108;3.5996,2.9207,-2.4488;3.9104,1.288,-3.0661;4.0315,-.6924,-1.4903;3.6572,-.514,.2277;2.3737,-.3463,-.979;3.6475,2.7517,1.5014;4.1904,1.5726,2.335;4.7797,3.715,1.1228;4.9342,.9989,1.7698;4.6777,1.9349,3.2473;3.395,.8821,2.638;5.2566,4.1337,2.0169;5.5586,3.2067,.5437;4.4067,4.5462,.5163;4.7841,1.5338,-.7425;2.9345,3.2925,2.137; NProcShared=10 Mem=30GB Chk=Me_iPr_retry_p_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,18=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=6,18=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=6,18=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 Me_iPr_retry_p_DZ 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 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3939 1.3931 1.0859 1.3985 1.0871 1.3969 1.5798 1.3935 1.4467 1.393 1.0866 1.0857 1.4607 1.4589 1.5917 1.5895 1.0918 1.0944 1.103 1.0913 1.1027 1.0945 1.534 1.5428 1.0983 1.0963 1.0938 1.0966 1.0961 1.0959 1.0955 1.5427 1.5341 1.0976 1.0963 1.0959 1.0961 1.0964 1.0956 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 0.1639 -179.6227 179.8093 0.0227 -0.5712 179.5169 179.7832 -0.1288 0.4651 179.8415 -179.7498 -0.3733 -0.7053 178.7263 179.8326 -0.7358 78.3053 -92.3988 -102.2946 87.0013 0.3096 -179.5985 -179.0737 1.0183 -107.0007 126.6073 72.4186 -53.9734 0.3368 -179.7509 -179.7548 0.1574 53.9703 172.8754 -66.7997 -178.1442 -59.2391 61.0859 -50.9503 70.2792 -169.6864 -177.9581 -56.7285 63.3059 58.4895 -63.6684 179.2618 -130.9006 106.9415 -10.1283 102.7807 -134.503 -13.3268 -67.8435 54.8728 176.049 -58.2088 61.7617 -177.6449 63.1767 -176.8528 -56.2595 -179.957 -59.9865 60.6068 -175.6064 -55.4782 65.0956 60.1 -179.7718 -59.1979 -57.0946 63.0335 -176.3926 63.5946 -177.0392 -57.0293 -60.7245 58.6417 178.6516 -178.462 -59.0958 60.9141 178.4681 -61.8965 58.0531 -60.5638 59.0717 179.0213 56.4114 176.0468 -64.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00235 0.00246 0.00286 0.00489 0.00621 0.00645 0.00896 0.01049 0.01299 0.01801 0.01994 0.02156 0.02173 0.02177 0.02181 0.02203 0.02223 0.02980 0.03113 0.04157 0.04265 0.04370 0.04723 0.05071 0.05302 0.05328 0.05410 0.05448 0.05454 0.05471 0.05499 0.05534 0.05636 0.07147 0.07216 0.07357 0.07589 0.08036 0.10929 0.15446 0.15590 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16016 0.16046 0.16064 0.16084 0.16098 0.16172 0.16311 0.16452 0.16581 0.17800 0.18507 0.18839 0.19455 0.22000 0.22632 0.23503 0.24496 0.24556 0.24734 0.25685 0.26819 0.28044 0.28430 0.28789 0.29115 0.31749 0.33337 0.33380 0.33666 0.33912 0.34022 0.34073 0.34085 0.34108 0.34124 0.34142 0.34144 0.34174 0.34209 0.34240 0.34298 0.34342 0.34358 0.34527 0.34615 0.35155 0.35193 0.35268 0.35289 0.35317 0.35899 0.36973 0.37504 0.38971 0.42434 0.44669 0.46293 0.46755 0.46793 0.49546 -3.79417226e-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 R36 R37 R38 R39 R40 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63406 2.63269 2.05209 2.64287 2.05442 2.63976 2.98517 2.63346 2.73368 2.63237 2.05357 2.05172 2.75971 2.75687 3.00814 3.00359 2.06330 2.06844 2.08441 2.06209 2.08415 2.06838 2.89923 2.91452 2.07578 2.07167 2.06722 2.07227 2.07141 2.07104 2.07017 2.91548 2.89908 2.07436 2.07163 2.07119 2.07139 2.07208 2.07046 2.06816 2.09731 2.09311 2.09274 2.10623 2.08244 2.09451 2.06499 2.22882 1.98931 2.12045 2.00857 2.15413 2.08420 2.10145 2.09753 2.09312 2.09672 2.09334 1.95542 1.98231 1.93409 2.08793 2.08423 2.09971 1.91651 1.90783 1.96509 1.89259 1.89145 1.88887 1.91550 1.97346 1.90443 1.89327 1.89286 1.88255 1.97423 1.89750 1.91422 1.91784 1.88305 1.87449 1.93154 1.94627 1.93701 1.88113 1.87891 1.88650 1.92981 1.96043 1.93538 1.87600 1.87819 1.88084 1.87636 1.97724 1.91722 1.93201 1.86809 1.89001 1.93969 1.93274 1.95500 1.87555 1.88140 1.87618 1.93875 1.94280 1.94166 1.87433 1.88625 1.87713 0.00299 -3.13401 3.13847 0.00147 -0.00880 3.13460 3.13891 -0.00089 0.00667 3.13568 -3.13954 -0.01053 -0.01080 3.12161 -3.14149 -0.00908 1.36427 -1.61682 -1.78945 1.51264 0.00516 -3.13618 -3.12647 0.01538 -1.87487 2.20032 1.25734 -0.95065 0.00477 -3.13862 -3.13708 0.00271 0.93664 3.01083 -1.17250 -3.11267 -1.03848 1.06137 -0.87736 1.23901 -2.94923 -3.09653 -0.98016 1.11478 1.04004 -1.09538 -3.14023 -2.26350 1.88427 -0.16058 1.80474 -2.33814 -0.22213 -1.17525 0.96506 3.08107 -1.01996 1.07388 -3.10494 1.10406 -3.08528 -0.98092 -3.14054 -1.04669 1.05767 -3.06917 -0.97356 1.13211 1.04481 3.14042 -1.03709 -0.99914 1.09648 -3.08104 1.11084 -3.08905 -0.99483 -1.05714 1.02615 3.12037 -3.11338 -1.03008 1.06413 3.12745 -1.06794 1.02534 -1.04659 1.04120 3.13448 0.99620 3.08398 -1.10592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00012 0.00011 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00007 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00025 0.00015 0.00002 0.00001 0.00004 0.00005 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00000 0.00001 0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 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-0.00018 -0.00022 -0.00020 -0.00018 -0.00017 -0.00021 -0.00006 -0.00004 -0.00009 0.00002 -0.00006 -0.00001 -0.00006 -0.00015 -0.00010 -0.00001 -0.00001 0.00009 0.00007 0.00007 0.00016 -0.00008 -0.00003 -0.00007 0.00002 0.00007 0.00003 -0.00006 -0.00001 -0.00005 0.00008 0.00005 0.00010 -0.00009 -0.00012 -0.00008 0.00001 -0.00001 0.00003 0.00010 0.00008 0.00007 0.00006 0.00004 0.00003 0.00007 0.00005 0.00004 0.00009 0.00007 0.00004 0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00015 -0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00012 0.00005 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00007 -0.00017 -0.00007 -0.00017 0.00008 0.00009 0.00016 0.00018 -0.00015 -0.00019 -0.00025 -0.00028 -0.00003 -0.00004 -0.00004 -0.00006 -0.00028 -0.00024 -0.00027 -0.00023 -0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00026 -0.00025 -0.00026 -0.00024 -0.00023 -0.00024 0.00032 0.00029 0.00018 0.00036 0.00032 0.00022 -0.00003 -0.00005 0.00003 -0.00008 -0.00010 -0.00002 -0.00045 -0.00043 -0.00042 -0.00033 -0.00031 -0.00030 -0.00031 -0.00030 -0.00029 -0.00012 -0.00013 -0.00013 -0.00008 -0.00009 -0.00010 -0.00006 -0.00006 -0.00007 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00008 0.00008 0.00008 0.00003 0.00003 0.00002 -0.00007 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 2.63405 2.63270 2.05209 2.64288 2.05442 2.63977 2.98519 2.63346 2.73370 2.63237 2.05357 2.05172 2.75970 2.75687 3.00817 3.00357 2.06329 2.06844 2.08441 2.06209 2.08415 2.06838 2.89924 2.91448 2.07579 2.07166 2.06723 2.07226 2.07141 2.07104 2.07017 2.91549 2.89907 2.07436 2.07163 2.07120 2.07140 2.07209 2.07046 2.06816 2.09732 2.09312 2.09274 2.10623 2.08245 2.09450 2.06500 2.22882 1.98930 2.12044 2.00858 2.15412 2.08419 2.10146 2.09753 2.09313 2.09671 2.09334 1.95544 1.98228 1.93406 2.08798 2.08420 2.09970 1.91652 1.90782 1.96512 1.89258 1.89144 1.88887 1.91551 1.97346 1.90442 1.89326 1.89285 1.88254 1.97411 1.89765 1.91419 1.91784 1.88301 1.87451 1.93153 1.94626 1.93701 1.88115 1.87889 1.88651 1.92981 1.96041 1.93540 1.87600 1.87819 1.88083 1.87624 1.97729 1.91726 1.93204 1.86807 1.89002 1.93969 1.93277 1.95499 1.87553 1.88141 1.87617 1.93876 1.94280 1.94165 1.87432 1.88626 1.87713 0.00301 -3.13400 3.13849 0.00148 -0.00877 3.13461 3.13894 -0.00087 0.00660 3.13550 -3.13961 -0.01070 -0.01072 3.12170 -3.14133 -0.00890 1.36412 -1.61701 -1.78969 1.51236 0.00513 -3.13622 -3.12651 0.01532 -1.87516 2.20008 1.25707 -0.95088 0.00474 -3.13864 -3.13709 0.00271 0.93668 3.01086 -1.17247 -3.11268 -1.03850 1.06136 -0.87762 1.23876 -2.94949 -3.09677 -0.98039 1.11454 1.04036 -1.09509 -3.14004 -2.26314 1.88460 -0.16035 1.80471 -2.33819 -0.22210 -1.17532 0.96496 3.08105 -1.02041 1.07345 -3.10536 1.10374 -3.08559 -0.98122 -3.14085 -1.04699 1.05738 -3.06929 -0.97368 1.13198 1.04472 3.14033 -1.03719 -0.99919 1.09641 -3.08111 1.11095 -3.08895 -0.99474 -1.05704 1.02625 3.12047 -3.11330 -1.03000 1.06421 3.12749 -1.06791 1.02536 -1.04666 1.04112 3.13440 0.99613 3.08392 -1.10599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001211 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.515490e-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 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3939 1.3932 1.0859 1.3985 1.0872 1.3969 1.5797 1.3936 1.4466 1.393 1.0867 1.0857 1.4604 1.4589 1.5918 1.5894 1.0918 1.0946 1.103 1.0912 1.1029 1.0945 1.5342 1.5423 1.0985 1.0963 1.0939 1.0966 1.0961 1.0959 1.0955 1.5428 1.5341 1.0977 1.0963 1.096 1.0961 1.0965 1.0956 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1673 119.9266 119.9053 120.6781 119.3147 120.0066 118.3152 127.7021 113.9792 121.4926 115.0827 123.4225 119.4159 120.4044 120.1797 119.9272 120.1332 119.9396 112.0372 113.578 110.8153 119.6297 119.4176 120.3048 109.8077 109.3107 112.5916 108.4374 108.3721 108.2242 109.7498 113.0707 109.1158 108.4763 108.4527 107.8621 113.1148 108.7186 109.6769 109.8841 107.8907 107.4002 110.6689 111.5132 110.9825 107.7806 107.6536 108.0882 110.57 112.3245 110.8889 107.4869 107.6124 107.7639 107.5077 113.2875 109.8488 110.6961 107.0334 108.2894 111.1358 110.738 112.0135 107.461 107.796 107.497 111.0822 111.3144 111.2488 107.391 108.0744 107.5515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 0.1714 -179.5657 179.8211 0.0841 -0.5042 179.5991 179.846 -0.0507 0.3822 179.6611 -179.8825 -0.6036 -0.6187 178.8553 -179.9943 -0.5203 78.167 -92.6371 -102.5277 86.6682 0.2956 -179.6896 -179.1336 0.8812 -107.4223 126.069 72.0403 -54.4684 0.2732 -179.8299 -179.7416 0.1554 53.6656 172.5081 -67.1791 -178.343 -59.5005 60.8122 -50.2692 70.9902 -168.9786 -177.4183 -56.1589 63.8723 59.5897 -62.7604 -179.9216 -129.689 107.9609 -9.2004 103.4043 -133.9655 -12.727 -67.3366 55.2937 176.5321 -58.4395 61.5291 -177.9 63.258 -176.7734 -56.2025 -179.9394 -59.9709 60.6001 -175.8507 -55.7807 64.8653 59.8629 179.9329 -59.4211 -57.2463 62.8236 -176.5303 63.6464 -176.9895 -56.9998 -60.5698 58.7943 178.7839 -178.3835 -59.0195 60.9702 179.19 -61.1886 58.7476 -59.9653 59.6562 179.5924 57.0779 176.6993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 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. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 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 0 0 0 0 0 0 192.96749999999992 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22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99654 0.67782 0.75298 0.71978 0.58595 0.49204 0.19950 0.25193 0.40330 0.00325 0.00625 0.00413 0.00942 0.01190 1.99658 0.67603 0.75052 0.71648 0.58846 0.51232 0.20161 0.28844 0.42109 0.00284 0.00656 0.00414 0.01134 0.01104 1.99714 0.67693 0.79503 0.71267 0.56332 0.53367 0.14615 0.17854 0.35918 0.00374 0.00484 0.00563 0.00836 0.00910 1.99670 0.67721 0.73374 0.69205 0.60986 0.42720 0.14688 0.16351 0.37370 0.00489 0.00858 0.00683 0.01918 0.01779 1.99654 0.67680 0.75686 0.71873 0.59204 0.48296 0.18890 0.26194 0.40982 0.00291 0.00669 0.00399 0.01053 0.01000 1.99651 0.67701 0.74240 0.72799 0.59048 0.50485 0.27389 0.20837 0.39630 0.00433 0.00344 0.00596 0.01217 0.00910 0.53313 0.33008 0.00377 0.00519 0.00306 0.53325 0.33879 0.00278 0.00606 0.00325 0.53053 0.33629 0.00278 0.00612 0.00331 0.53298 0.32794 0.00746 0.00202 0.00259 1.99725 0.75788 0.95193 0.79110 0.74273 0.85563 0.62308 0.38700 0.33312 0.00879 0.00689 0.01150 0.00536 0.00799 1.99720 0.57288 0.64454 0.22336 0.51566 0.30954 0.12300 0.07665 0.08690 0.01113 0.01382 0.00803 0.01231 0.00787 1.99643 0.65821 0.72229 0.66667 0.69233 0.55618 0.34194 0.24372 0.27752 0.01124 0.00368 0.01102 0.00496 0.01491 0.52800 0.32462 0.00251 0.00235 0.00621 0.52945 0.33141 0.00488 0.00384 0.00212 0.52758 0.35710 0.00576 0.00312 0.00188 1.99639 0.65769 0.72079 0.72156 0.64163 0.55627 0.33820 0.33357 0.19366 0.01243 0.00746 0.01183 0.00325 0.01074 0.52774 0.32510 0.00235 0.00516 0.00357 0.52851 0.35900 0.00560 0.00360 0.00164 0.52959 0.32918 0.00504 0.00381 0.00194 1.99720 0.64322 0.70859 0.67661 0.70538 0.58296 0.30924 0.26306 0.27347 0.00822 0.00469 0.00668 0.01054 0.00415 1.99651 0.64955 0.70569 0.70912 0.68322 0.60203 0.34654 0.34205 0.29161 0.00821 0.00627 0.00628 0.00910 0.00268 1.99653 0.64779 0.70987 0.68153 0.70460 0.61061 0.35589 0.28398 0.35416 0.00655 0.00376 0.00822 0.00816 0.00571 0.52497 0.34970 0.00668 0.00236 0.00230 0.52668 0.34227 0.00253 0.00661 0.00220 0.52726 0.35451 0.00343 0.00349 0.00429 0.52569 0.34545 0.00365 0.00332 0.00426 0.52673 0.34850 0.00256 0.00277 0.00601 0.52394 0.34334 0.00664 0.00224 0.00248 1.99716 0.64386 0.69333 0.67269 0.72318 0.58510 0.27381 0.25568 0.31494 0.00397 0.00810 0.00809 0.00502 0.00926 1.99652 0.64763 0.69944 0.69749 0.69840 0.61258 0.34647 0.30897 0.34146 0.00524 0.00818 0.00671 0.00231 0.01008 1.99651 0.64896 0.69238 0.70118 0.70583 0.60177 0.31106 0.32517 0.34429 0.00267 0.00895 0.00850 0.00412 0.00805 0.52498 0.34464 0.00435 0.00342 0.00348 0.52541 0.34320 0.00320 0.00269 0.00535 0.52674 0.34228 0.00455 0.00401 0.00267 0.52684 0.35313 0.00313 0.00287 0.00521 0.52563 0.35050 0.00442 0.00323 0.00371 0.52563 0.34586 0.00288 0.00484 0.00371 0.53101 0.36583 0.00679 0.00251 0.00270 0.53161 0.36295 0.00445 0.00335 0.00417 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 35 36 37 38 39 40 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H -0.114772 -0.187460 0.005705 0.121878 -0.118704 -0.152796 0.124770 0.115867 0.120973 0.127019 -0.480247 0.397116 -0.201096 0.136310 0.128310 0.104549 -0.205467 0.136081 0.101651 0.130441 -0.194001 -0.358860 -0.377363 0.113984 0.119705 0.107025 0.117629 0.113429 0.121369 -0.194185 -0.381500 -0.359421 0.119123 0.120157 0.119748 0.108817 0.112507 0.117071 0.091163 0.093476 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.356579 -0.351211 -0.319922 -0.310395 -0.297608 0.067520 0.070845 0.082607 0.151398 0.173712 1.304265 1.299754 1.209470 1.403310 1.489144 1.240941 1.342484 1.267420 0.901965 0.914433 6.229965293670D+02 -0.6000 1.0670 -0.2294 1.2454 -99.8714 -88.4865 -100.5648 -0.3631 0.1558 -3.8668 -3.5638 7.8210 -4.2572 -0.3631 0.1558 -3.8668 -621.1886 -697.0190 4.1638 -193.6476 -259.4544 2.3600 -197.4776 -255.9670 -15.8897 -0.2268 -4814.7240 -5168.8592 -1108.7537 -1514.3999 -96.5331 -1369.1829 -7.4043 -84.7904 74.9850 -1719.7044 -975.4131 -1094.8089 23.0018 -41.5702 -466.9237 Gaussian 16 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 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;/rC:-.9045,1.1713,.5873;.4823,1.0498,.656;1.3119,2.0942,.2352;.7148,3.2616,-.2465;-.6705,3.3922,-.3241;-1.4814,2.3391,.0929;-1.5371,.3515,.9146;.9178,.1296,1.0376;-1.1161,4.3065,-.7065;-2.5616,2.4306,.0336;1.6367,4.3054,-.638;2.8909,2.1381,.2461;1.6414,5.4162,.31;1.8269,5.0412,1.3185;2.4434,6.1132,.0469;.689,5.9725,.3156;1.4293,4.7866,-1.9995;1.383,3.9402,-2.6867;.5061,5.3794,-2.1124;2.2731,5.4212,-2.2878;3.7072,1.3765,-.8886;3.3799,1.8736,-2.3026;3.4118,-.1335,-.7819;2.3106,1.7588,-2.5153;3.6332,2.9307,-2.4249;3.9324,1.3015,-3.0576;4.016,-.696,-1.5031;3.6334,-.5317,.2148;2.3583,-.3417,-.9983;3.6462,2.7514,1.503;4.1985,1.5737,2.3327;4.7724,3.7203,1.1204;4.9444,1.0055,1.7647;4.6861,1.9365,3.2447;3.4074,.8783,2.6362;5.2586,4.1321,2.0128;5.5457,3.2183,.5284;4.3915,4.556,.5251;4.7846,1.5129,-.7239;2.9324,3.2877,2.1416; Me_iPr_retry_p_DZ 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 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3939 1.3932 1.0859 1.3985 1.0872 1.3969 1.5797 1.3936 1.4466 1.393 1.0867 1.0857 1.4604 1.4589 1.5918 1.5894 1.0918 1.0946 1.103 1.0912 1.1029 1.0945 1.5342 1.5423 1.0985 1.0963 1.0939 1.0966 1.0961 1.0959 1.0955 1.5428 1.5341 1.0977 1.0963 1.096 1.0961 1.0965 1.0956 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1673 119.9266 119.9053 120.6781 119.3147 120.0066 118.3152 127.7021 113.9792 121.4926 115.0827 123.4225 119.4159 120.4044 120.1797 119.9272 120.1332 119.9396 112.0372 113.578 110.8153 119.6297 119.4176 120.3048 109.8077 109.3107 112.5916 108.4374 108.3721 108.2242 109.7498 113.0707 109.1158 108.4763 108.4527 107.8621 113.1148 108.7186 109.6769 109.8841 107.8907 107.4002 110.6689 111.5132 110.9825 107.7806 107.6536 108.0882 110.57 112.3245 110.8889 107.4869 107.6124 107.7639 107.5077 113.2875 109.8488 110.6961 107.0334 108.2894 111.1358 110.738 112.0135 107.461 107.796 107.497 111.0822 111.3144 111.2488 107.391 108.0744 107.5515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 0.1714 -179.5657 179.8211 0.0841 -0.5042 179.5991 179.846 -0.0507 0.3822 179.6611 -179.8825 -0.6036 -0.6187 178.8553 -179.9943 -0.5203 78.167 -92.6371 -102.5277 86.6682 0.2956 -179.6896 -179.1336 0.8812 -107.4223 126.069 72.0403 -54.4684 0.2732 -179.8299 -179.7416 0.1554 53.6656 172.5081 -67.1791 -178.343 -59.5005 60.8122 -50.2692 70.9902 -168.9786 -177.4183 -56.1589 63.8723 59.5897 -62.7604 -179.9216 -129.689 107.9609 -9.2004 103.4043 -133.9655 -12.727 -67.3366 55.2937 176.5321 -58.4395 61.5291 -177.9 63.258 -176.7734 -56.2025 -179.9394 -59.9709 60.6001 -175.8507 -55.7807 64.8653 59.8629 179.9329 -59.4211 -57.2463 62.8236 -176.5303 63.6464 -176.9895 -56.9998 -60.5698 58.7943 178.7839 -178.3835 -59.0195 60.9702 179.19 -61.1886 58.7476 -59.9653 59.6562 179.5924 57.0779 176.6993 -63.3645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00215 0.00263 0.00337 0.00422 0.00466 0.00503 0.00603 0.00671 0.01241 0.01747 0.01812 0.01864 0.02178 0.02346 0.02566 0.02715 0.02805 0.02931 0.03191 0.03656 0.03803 0.03925 0.04040 0.04163 0.04375 0.04651 0.04673 0.04697 0.04727 0.04752 0.04781 0.04786 0.04849 0.06210 0.06302 0.06310 0.06339 0.07116 0.09565 0.10659 0.11175 0.11688 0.11947 0.12010 0.12124 0.12400 0.12410 0.12433 0.12679 0.12928 0.13183 0.13561 0.14327 0.14498 0.14931 0.15155 0.15333 0.15421 0.15583 0.15966 0.15976 0.17007 0.17454 0.17613 0.18170 0.18529 0.18866 0.19096 0.19177 0.19538 0.20339 0.20620 0.24583 0.26094 0.26512 0.28295 0.28417 0.28851 0.30172 0.30458 0.31757 0.31869 0.33249 0.33309 0.33626 0.33762 0.33836 0.33850 0.33884 0.33907 0.34062 0.34148 0.34208 0.34298 0.34372 0.34573 0.34654 0.34821 0.34906 0.35212 0.35777 0.35979 0.36400 0.36686 0.36735 0.37065 0.37652 0.38789 0.43046 0.46898 0.48636 0.50818 0.53353 Angle between quadratic step and forces= 70.42 degrees. 1 2 0.00060121 0.00000022 0.00000009 0.00000001 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 R36 R37 R38 R39 R40 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63406 2.63269 2.05209 2.64287 2.05442 2.63976 2.98517 2.63346 2.73368 2.63237 2.05357 2.05172 2.75971 2.75687 3.00814 3.00359 2.06330 2.06844 2.08441 2.06209 2.08415 2.06838 2.89923 2.91452 2.07578 2.07167 2.06722 2.07227 2.07141 2.07104 2.07017 2.91548 2.89908 2.07436 2.07163 2.07119 2.07139 2.07208 2.07046 2.06816 2.09731 2.09311 2.09274 2.10623 2.08244 2.09451 2.06499 2.22882 1.98931 2.12045 2.00857 2.15413 2.08420 2.10145 2.09753 2.09312 2.09672 2.09334 1.95542 1.98231 1.93409 2.08793 2.08423 2.09971 1.91651 1.90783 1.96509 1.89259 1.89145 1.88887 1.91550 1.97346 1.90443 1.89327 1.89286 1.88255 1.97423 1.89750 1.91422 1.91784 1.88305 1.87449 1.93154 1.94627 1.93701 1.88113 1.87891 1.88650 1.92981 1.96043 1.93538 1.87600 1.87819 1.88084 1.87636 1.97724 1.91722 1.93201 1.86809 1.89001 1.93969 1.93274 1.95500 1.87555 1.88140 1.87618 1.93875 1.94280 1.94166 1.87433 1.88625 1.87713 0.00299 -3.13401 3.13847 0.00147 -0.00880 3.13460 3.13891 -0.00089 0.00667 3.13568 -3.13954 -0.01053 -0.01080 3.12161 -3.14149 -0.00908 1.36427 -1.61682 -1.78945 1.51264 0.00516 -3.13618 -3.12647 0.01538 -1.87487 2.20032 1.25734 -0.95065 0.00477 -3.13862 -3.13708 0.00271 0.93664 3.01083 -1.17250 -3.11267 -1.03848 1.06137 -0.87736 1.23901 -2.94923 -3.09653 -0.98016 1.11478 1.04004 -1.09538 -3.14023 -2.26350 1.88427 -0.16058 1.80474 -2.33814 -0.22213 -1.17525 0.96506 3.08107 -1.01996 1.07388 -3.10494 1.10406 -3.08528 -0.98092 -3.14054 -1.04669 1.05767 -3.06917 -0.97356 1.13211 1.04481 3.14042 -1.03709 -0.99914 1.09648 -3.08104 1.11084 -3.08905 -0.99483 -1.05714 1.02615 3.12037 -3.11338 -1.03008 1.06413 3.12745 -1.06794 1.02534 -1.04659 1.04120 3.13448 0.99620 3.08398 -1.10592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00002 0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00024 -0.00024 0.00003 -0.00007 0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00005 -0.00009 -0.00007 0.00018 -0.00018 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00019 -0.00006 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00032 0.00024 0.00004 0.00006 -0.00007 0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 0.00005 0.00001 0.00007 0.00004 0.00006 0.00003 -0.00016 -0.00047 -0.00013 -0.00043 0.00018 0.00024 0.00045 0.00050 -0.00045 -0.00021 -0.00074 -0.00050 -0.00008 -0.00007 -0.00013 -0.00013 -0.00078 -0.00065 -0.00072 -0.00059 -0.00006 -0.00003 -0.00006 -0.00003 -0.00010 -0.00014 -0.00013 -0.00025 -0.00029 -0.00027 -0.00039 -0.00040 -0.00042 -0.00032 -0.00033 -0.00035 0.00061 0.00055 0.00044 0.00036 0.00029 0.00018 -0.00052 -0.00052 -0.00028 -0.00030 -0.00030 -0.00006 -0.00062 -0.00057 -0.00057 -0.00045 -0.00039 -0.00039 -0.00044 -0.00039 -0.00039 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 -0.00015 -0.00015 -0.00016 0.00030 0.00030 0.00027 0.00018 0.00018 0.00015 0.00014 0.00014 0.00011 0.00039 0.00041 0.00038 0.00018 0.00020 0.00018 0.00016 0.00018 0.00015 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00024 -0.00024 0.00003 -0.00007 0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00005 -0.00009 -0.00007 0.00018 -0.00018 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00019 -0.00006 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00032 0.00024 0.00004 0.00006 -0.00007 0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 0.00005 0.00001 0.00007 0.00004 0.00006 0.00003 -0.00016 -0.00047 -0.00013 -0.00043 0.00018 0.00024 0.00045 0.00050 -0.00045 -0.00021 -0.00074 -0.00050 -0.00008 -0.00007 -0.00013 -0.00013 -0.00078 -0.00065 -0.00072 -0.00059 -0.00006 -0.00003 -0.00006 -0.00003 -0.00010 -0.00014 -0.00013 -0.00025 -0.00029 -0.00027 -0.00039 -0.00040 -0.00042 -0.00032 -0.00033 -0.00035 0.00061 0.00055 0.00044 0.00036 0.00029 0.00018 -0.00052 -0.00052 -0.00028 -0.00030 -0.00030 -0.00006 -0.00062 -0.00057 -0.00057 -0.00045 -0.00039 -0.00039 -0.00044 -0.00039 -0.00039 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 -0.00015 -0.00015 -0.00016 0.00030 0.00030 0.00027 0.00018 0.00018 0.00015 0.00014 0.00014 0.00011 0.00039 0.00041 0.00038 0.00018 0.00020 0.00018 0.00016 0.00018 0.00015 2.63406 2.63270 2.05209 2.64285 2.05442 2.63978 2.98520 2.63344 2.73373 2.63238 2.05357 2.05172 2.75973 2.75691 3.00816 3.00358 2.06329 2.06844 2.08440 2.06208 2.08414 2.06838 2.89923 2.91447 2.07579 2.07166 2.06723 2.07226 2.07141 2.07104 2.07017 2.91554 2.89902 2.07435 2.07163 2.07120 2.07140 2.07209 2.07047 2.06817 2.09733 2.09311 2.09273 2.10621 2.08245 2.09451 2.06499 2.22906 1.98907 2.12048 2.00850 2.15417 2.08416 2.10149 2.09753 2.09314 2.09668 2.09336 1.95547 1.98222 1.93402 2.08811 2.08405 2.09968 1.91651 1.90782 1.96511 1.89256 1.89145 1.88888 1.91553 1.97341 1.90442 1.89327 1.89287 1.88256 1.97413 1.89769 1.91416 1.91783 1.88299 1.87452 1.93155 1.94627 1.93699 1.88117 1.87887 1.88651 1.92981 1.96042 1.93540 1.87601 1.87819 1.88083 1.87604 1.97748 1.91726 1.93207 1.86802 1.89005 1.93971 1.93277 1.95497 1.87552 1.88142 1.87615 1.93879 1.94280 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4.062216 6.213782 2.094756 4.005146 1.094572 1.773745 0.000000 5.066027 4.938784 3.928814 2.768699 2.985891 4.238130 6.075290 5.891748 2.660581 4.815682 2.141725 4.422203 1.103020 1.779879 1.780420 0.000000 5.020832 4.681059 3.500999 2.430904 3.026610 4.340549 6.079565 5.583272 2.895059 5.060740 1.458874 3.767483 2.403164 3.351426 2.641201 2.704504 0.000000 4.859968 4.509981 3.457014 2.619530 3.177920 4.300551 5.863054 5.348612 3.209537 5.023832 2.096410 3.758089 3.350461 4.177426 3.649478 3.691348 1.091212 0.000000 5.194858 5.139094 4.117435 2.830265 2.920875 4.249355 6.214246 6.136119 2.399851 4.765646 2.146083 4.664335 2.675523 3.691902 2.992338 2.506155 1.102885 1.780420 0.000000 6.035408 5.566224 4.284767 3.355548 4.079001 5.409617 7.104597 6.395037 3.902602 6.140639 2.090973 4.193056 2.673519 3.653637 2.441028 3.097016 1.094542 1.773375 1.776207 0.000000 4.846481 3.590563 2.741487 3.594498 4.852380 5.367597 5.639526 3.611840 5.646492 6.423340 3.595565 1.591841 4.692895 4.672942 4.990846 5.628777 4.248784 3.899771 5.269544 4.513829 0.000000 5.215491 4.222328 3.281202 3.641028 4.756694 5.439412 6.069918 4.501135 5.355476 6.408548 3.423913 2.608686 4.732660 5.055456 4.936728 5.558545 3.518883 2.899351 4.537123 3.716323 1.534206 0.000000 4.712567 3.471270 3.226021 4.368912 5.413423 5.551792 5.254051 3.098373 6.342091 6.551454 4.782818 2.547238 5.926704 5.805236 6.375405 6.775089 5.442490 4.933561 6.372249 5.866839 1.542298 2.518342 0.000000 4.506483 3.728599 2.945406 3.154730 4.044226 4.638784 5.343155 4.149336 4.637332 5.539510 3.234660 2.847111 4.669712 5.070045 5.053960 5.329043 3.195326 2.376622 4.065315 3.669656 2.177829 1.096279 2.792553 0.000000 5.723670 4.791456 3.628348 3.656815 4.811259 5.731372 6.673580 5.216163 5.234720 6.683580 3.011429 2.883337 4.198136 4.661484 4.201583 5.042968 2.912524 2.480194 3.984044 2.841022 2.186638 1.093927 3.483952 1.769446 0.000000 6.057927 5.075181 4.282361 4.700778 5.747105 6.349109 6.826154 5.218415 6.328137 7.280262 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0.000000 4.649411 3.635655 2.772127 3.259018 4.367042 4.957641 5.486581 3.905272 5.053711 5.946612 3.231166 2.217221 3.090566 2.230245 3.551035 3.946484 4.653443 5.112619 5.325253 4.960443 3.665370 4.685174 4.525648 4.940693 4.633678 5.654789 5.507077 4.334921 4.833350 1.097706 2.139480 2.148362 3.065711 2.473503 2.505137 2.478021 3.071859 2.519972 3.846002 0.000000 0.6171940 0.4479696 0.3838401 1 -627.391112980 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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=3565368442. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 8.14D+01 3.20D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 5.04D+00 2.84D-01. 120 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.98D-02 3.66D-02. 120 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.66D-04 2.68D-03. 120 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.23D-06 1.72D-04. 120 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.80D-08 8.35D-06. 85 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 7.47D-11 6.59D-07. 10 vectors produced by pass 7 Test12= 1.70D-14 1.00D-09 XBig12= 2.83D-13 3.93D-08. 3 vectors produced by pass 8 Test12= 1.70D-14 1.00D-09 XBig12= 1.08D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 818 with 123 vectors. Isotropic polarizability for W= 0.000000 183.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.356579 -0.351211 -0.319922 -0.310395 -0.297608 0.067520 0.070845 0.082607 0.151398 0.173712 1.304265 1.299754 1.209470 1.403311 1.489143 1.240940 1.342484 1.267420 0.901965 0.914433 6.229965298667D+02 PT4857S 2021-05-17T12:14:18.000 -10.29232 -10.29173 -10.29124 -10.27890 -10.27596 -10.27199 -10.27193 -10.26973 -10.26414 -10.26401 -6.83549 -1.03272 -0.94023 -0.88013 -0.86179 -0.83694 -0.83478 -0.80279 -0.77219 -0.76596 -0.73632 -0.70098 -0.67228 -0.65978 -0.65740 -0.60355 -0.56291 -0.55605 -0.54635 -0.54148 -0.53430 -0.52106 -0.51789 -0.50638 -0.49975 -0.48437 -0.47899 -0.47661 -0.46983 -0.46569 -0.45608 -0.45414 -0.44619 -0.44134 -0.42860 -0.41905 -0.41060 -0.40811 -0.40439 -0.40194 -0.35658 -0.35121 -0.31992 -0.31039 -0.29761 0.06752 0.07085 0.08261 0.15140 0.17371 0.18104 0.19551 0.19656 0.20858 0.22044 0.22753 0.23553 0.23568 0.24026 0.24174 0.24809 0.25108 0.25814 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8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99654 0.67782 0.75298 0.71978 0.58595 0.49204 0.19950 0.25193 0.40330 0.00325 0.00625 0.00413 0.00942 0.01190 1.99658 0.67603 0.75052 0.71648 0.58846 0.51232 0.20161 0.28844 0.42109 0.00284 0.00656 0.00414 0.01134 0.01104 1.99714 0.67693 0.79503 0.71267 0.56332 0.53367 0.14615 0.17854 0.35918 0.00374 0.00484 0.00563 0.00836 0.00910 1.99670 0.67721 0.73374 0.69205 0.60986 0.42720 0.14688 0.16351 0.37370 0.00489 0.00858 0.00683 0.01918 0.01779 1.99654 0.67680 0.75686 0.71873 0.59204 0.48296 0.18890 0.26194 0.40982 0.00291 0.00669 0.00399 0.01053 0.01000 1.99651 0.67701 0.74240 0.72799 0.59048 0.50485 0.27389 0.20837 0.39630 0.00433 0.00344 0.00596 0.01217 0.00910 0.53313 0.33008 0.00377 0.00519 0.00306 0.53325 0.33879 0.00278 0.00606 0.00325 0.53053 0.33629 0.00278 0.00612 0.00331 0.53298 0.32794 0.00746 0.00202 0.00259 1.99725 0.75788 0.95193 0.79110 0.74273 0.85563 0.62308 0.38700 0.33312 0.00879 0.00689 0.01150 0.00536 0.00799 1.99720 0.57288 0.64454 0.22336 0.51566 0.30954 0.12300 0.07665 0.08690 0.01113 0.01382 0.00803 0.01231 0.00787 1.99643 0.65821 0.72229 0.66667 0.69233 0.55618 0.34194 0.24372 0.27752 0.01124 0.00368 0.01102 0.00496 0.01491 0.52800 0.32462 0.00251 0.00235 0.00621 0.52945 0.33141 0.00488 0.00384 0.00212 0.52758 0.35710 0.00576 0.00312 0.00188 1.99639 0.65769 0.72079 0.72156 0.64163 0.55627 0.33820 0.33357 0.19366 0.01243 0.00746 0.01183 0.00325 0.01074 0.52774 0.32510 0.00235 0.00516 0.00357 0.52851 0.35900 0.00560 0.00360 0.00164 0.52959 0.32918 0.00504 0.00381 0.00194 1.99720 0.64322 0.70859 0.67661 0.70538 0.58296 0.30924 0.26306 0.27347 0.00822 0.00469 0.00668 0.01054 0.00415 1.99651 0.64955 0.70569 0.70912 0.68322 0.60203 0.34654 0.34205 0.29161 0.00821 0.00627 0.00628 0.00910 0.00268 1.99653 0.64779 0.70987 0.68153 0.70460 0.61061 0.35589 0.28398 0.35416 0.00655 0.00376 0.00822 0.00816 0.00571 0.52497 0.34970 0.00668 0.00236 0.00230 0.52668 0.34227 0.00253 0.00661 0.00220 0.52726 0.35451 0.00343 0.00349 0.00429 0.52569 0.34545 0.00365 0.00332 0.00426 0.52673 0.34850 0.00256 0.00277 0.00601 0.52394 0.34334 0.00664 0.00224 0.00248 1.99716 0.64386 0.69333 0.67269 0.72318 0.58510 0.27381 0.25568 0.31494 0.00397 0.00810 0.00809 0.00502 0.00926 1.99652 0.64763 0.69944 0.69749 0.69840 0.61258 0.34647 0.30897 0.34146 0.00524 0.00818 0.00671 0.00231 0.01008 1.99651 0.64896 0.69238 0.70118 0.70583 0.60177 0.31106 0.32517 0.34429 0.00267 0.00895 0.00850 0.00412 0.00805 0.52498 0.34464 0.00435 0.00342 0.00348 0.52541 0.34320 0.00320 0.00269 0.00535 0.52674 0.34228 0.00455 0.00401 0.00267 0.52684 0.35313 0.00313 0.00287 0.00521 0.52563 0.35050 0.00442 0.00323 0.00371 0.52563 0.34586 0.00288 0.00484 0.00371 0.53101 0.36583 0.00679 0.00251 0.00270 0.53161 0.36295 0.00445 0.00335 0.00417 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 35 36 37 38 39 40 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H -0.114772 -0.187460 0.005705 0.121878 -0.118704 -0.152796 0.124770 0.115867 0.120973 0.127019 -0.480247 0.397116 -0.201096 0.136310 0.128310 0.104549 -0.205467 0.136081 0.101651 0.130441 -0.194001 -0.358860 -0.377363 0.113984 0.119705 0.107025 0.117629 0.113429 0.121369 -0.194185 -0.381500 -0.359421 0.119123 0.120157 0.119748 0.108817 0.112507 0.117071 0.091163 0.093476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 30 31 32 C C C C C C N B C C C C C C C C 0.009998 -0.071593 0.005705 0.121878 0.002269 -0.025777 -0.480247 0.397116 0.168073 0.162706 -0.102838 -0.018146 -0.024936 -0.100710 -0.022473 -0.021026 0.00000 209.469 -1.097 193.334 3.455 -18.711 148.188 197.112 -0.730 188.302 1.371 -19.251 146.237 -9.0530 -0.5305 0.0004 0.0008 0.0009 7.8473 45.3725 50.6994 59.1205 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3619 50.6743 59.0735 83.1223 104.9991 128.0162 133.9708 152.2210 159.7635 191.1686 224.2921 227.8762 243.3455 248.2172 258.3026 261.1244 266.4422 290.6051 315.3870 349.9599 367.4672 376.5138 404.3644 437.3155 478.5790 534.6689 545.4377 577.9158 586.3477 673.3961 690.2473 770.8117 778.7427 810.8338 869.7786 877.7748 907.3718 934.9368 941.8631 944.8134 974.9490 983.5584 989.1290 993.6965 996.1057 1012.5204 1073.9298 1077.1604 1077.7247 1088.8742 1099.6460 1117.5963 1127.8386 1149.1862 1183.9498 1193.4711 1196.9488 1206.9698 1213.4159 1247.5168 1255.2667 1306.0423 1335.6786 1340.6828 1347.4417 1351.4783 1356.9398 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1.9615 1.0553 1.0486 1.0490 1.0431 1.0674 1.0577 1.0556 1.0449 1.0583 1.0936 1.1827 2.0918 6.3870 6.2226 1.0529 1.0541 1.0350 1.0364 1.0420 1.0445 1.0699 1.0815 1.0823 1.0836 1.1016 1.1027 1.1015 1.1021 1.1018 1.1020 1.1014 1.1012 1.1021 1.1012 1.0872 1.0882 1.0933 1.0986 0.0042 0.0043 0.0068 0.0114 0.0260 0.0242 0.0321 0.0362 0.0469 0.0383 0.0569 0.0668 0.0576 0.0475 0.0474 0.0654 0.0451 0.0714 0.0617 0.2075 0.2342 0.2069 0.2432 0.3157 0.4597 0.5509 0.5090 0.7627 0.6744 1.2319 1.6603 0.6324 1.3937 0.9289 1.3164 1.1028 0.6964 1.0557 0.6525 0.6061 0.7995 1.4910 0.8783 0.8642 0.8657 0.7761 1.4507 1.0911 1.4800 1.3136 1.8297 1.5859 0.9325 1.3266 1.3400 1.0702 1.3145 1.3454 1.5140 2.2196 3.1719 1.5580 1.7805 5.5308 1.4880 2.6850 1.6813 1.9157 1.4431 1.4459 1.4621 1.4659 1.4534 1.5870 1.3724 2.5864 1.4006 1.3991 1.4018 1.3994 1.4391 1.4287 1.4346 1.4237 1.4503 1.5015 1.6451 2.9432 10.3583 10.3850 5.5509 5.5695 5.6425 5.6570 5.6911 5.7144 5.8693 5.9576 6.1492 6.1578 6.3072 6.3237 6.3214 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0.15881 -0.15537 0.97501 asymmetric 1 0.02962 0.02150 0.01842 0.61719 0.44797 0.38384 944077.5 65.27 72.91 84.99 119.59 151.07 184.19 192.75 219.01 229.86 275.05 322.71 327.86 350.12 357.13 371.64 375.70 383.35 418.12 453.77 503.51 528.70 541.72 581.79 629.20 688.57 769.27 784.76 831.49 843.62 968.87 993.11 1109.03 1120.44 1166.61 1251.42 1262.92 1305.51 1345.17 1355.13 1359.38 1402.73 1415.12 1423.14 1429.71 1433.17 1456.79 1545.15 1549.79 1550.61 1566.65 1582.15 1607.97 1622.71 1653.42 1703.44 1717.14 1722.14 1736.56 1745.83 1794.90 1806.05 1879.10 1921.74 1928.94 1938.67 1944.48 1952.33 1972.47 2027.87 2033.65 2056.96 2059.98 2096.45 2133.13 2146.28 2152.36 2159.40 2165.13 2166.80 2171.11 2176.43 2178.51 2185.20 2188.01 2194.29 2196.33 2210.66 2223.40 2387.06 2421.51 4303.90 4308.56 4376.65 4379.21 4380.55 4384.21 4390.20 4399.31 4467.89 4468.44 4485.06 4488.82 4490.39 4491.10 4494.59 4505.76 4520.18 4522.77 4553.06 4564.44 4599.34 4612.28 4628.44 4648.99 0.359580 0.377965 0.378909 0.314275 -627.031533 -627.013148 -627.012204 -627.076838 237.176 69.358 136.033 0.000 0.000 0.000 0.889 2.981 42.030 0.889 2.981 32.382 235.399 63.397 61.621 1 0.595 1.979 5.010 2 0.595 1.977 4.791 3 0.596 1.974 4.488 4 0.600 1.961 3.816 5 0.605 1.945 3.359 6 0.611 1.925 2.976 7 0.613 1.919 2.888 8 0.619 1.900 2.644 9 0.622 1.892 2.553 10 0.634 1.852 2.216 11 0.649 1.804 1.924 12 0.651 1.799 1.896 13 0.659 1.774 1.778 14 0.662 1.766 1.743 15 0.667 1.749 1.673 16 0.669 1.744 1.654 17 0.672 1.735 1.619 18 0.687 1.691 1.470 19 0.703 1.644 1.334 20 0.727 1.575 1.166 21 0.740 1.539 1.090 22 0.747 1.520 1.053 23 0.770 1.461 0.947 24 0.798 1.389 0.835 25 0.835 1.298 0.714 26 0.890 1.173 0.577 27 0.901 1.150 0.554 28 0.934 1.079 0.489 29 0.943 1.061 0.474 0.689820e+21 20.838736 47.982962 0.205794e+07 6.313434 14.537218 0.100000e+01 0.000000 0.000000 0.125818e+09 8.099744 18.650350 0.266414e+07 6.425558 14.795393 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6000 1.0670 -0.2294 1.2454 -99.8714 -88.4865 -100.5648 -0.3631 0.1558 -3.8668 -3.5638 7.8210 -4.2572 -0.3631 0.1558 -3.8668 -621.1886 -697.0190 4.1637 -193.6476 -259.4544 2.3600 -197.4776 -255.9670 -15.8897 -0.2268 -4814.7239 -5168.8591 -1108.7536 -1514.3999 -96.5331 -1369.1829 -7.4043 -84.7905 74.9850 -1719.7044 -975.4131 -1094.8088 23.0018 -41.5702 -466.9237 Gaussian 16 17-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;/rC:-.9045,1.1713,.5873;.4823,1.0498,.656;1.3119,2.0942,.2352;.7148,3.2616,-.2465;-.6705,3.3922,-.3241;-1.4814,2.3391,.0929;-1.5371,.3515,.9146;.9178,.1296,1.0376;-1.1161,4.3065,-.7065;-2.5616,2.4306,.0336;1.6367,4.3054,-.638;2.8909,2.1381,.2461;1.6414,5.4162,.31;1.8269,5.0412,1.3185;2.4434,6.1132,.0469;.689,5.9725,.3156;1.4293,4.7866,-1.9995;1.383,3.9402,-2.6867;.5061,5.3794,-2.1124;2.2731,5.4212,-2.2878;3.7072,1.3765,-.8886;3.3799,1.8736,-2.3026;3.4118,-.1335,-.7819;2.3106,1.7588,-2.5153;3.6332,2.9307,-2.4249;3.9324,1.3015,-3.0576;4.016,-.696,-1.5031;3.6334,-.5317,.2148;2.3583,-.3417,-.9983;3.6462,2.7514,1.503;4.1985,1.5737,2.3327;4.7724,3.7203,1.1204;4.9444,1.0055,1.7647;4.6861,1.9365,3.2447;3.4074,.8783,2.6362;5.2586,4.1321,2.0128;5.5457,3.2183,.5284;4.3915,4.556,.5251;4.7846,1.5129,-.7239;2.9324,3.2877,2.1416; NProcShared=10 Mem=30GB OldChk=Me_iPr_retry_p_DZ.chk Chk=Me_iPr_retry_p.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_iPr_retry_p Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr_retry_p.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00248 0.00264 0.00344 0.00422 0.00467 0.00498 0.00574 0.00771 0.01241 0.01751 0.01812 0.01867 0.02192 0.02346 0.02566 0.02747 0.02804 0.02932 0.03309 0.03659 0.03887 0.03936 0.04039 0.04162 0.04376 0.04651 0.04678 0.04696 0.04719 0.04770 0.04781 0.04795 0.04843 0.06205 0.06302 0.06307 0.06339 0.06977 0.09724 0.10733 0.11175 0.11686 0.11966 0.12014 0.12149 0.12394 0.12416 0.12535 0.12682 0.12927 0.13132 0.13560 0.14388 0.14494 0.14907 0.15203 0.15328 0.15412 0.15570 0.15955 0.16098 0.17005 0.17469 0.17573 0.18117 0.18547 0.18863 0.19066 0.19160 0.19537 0.20348 0.20613 0.24506 0.26140 0.26614 0.28271 0.28419 0.28861 0.30174 0.30517 0.31751 0.31864 0.33248 0.33308 0.33630 0.33759 0.33822 0.33854 0.33878 0.33889 0.34056 0.34148 0.34201 0.34295 0.34373 0.34567 0.34644 0.34798 0.34910 0.35218 0.35697 0.35970 0.36377 0.36686 0.36725 0.37048 0.37675 0.38983 0.43082 0.46855 0.48630 0.50581 0.53218 -1.83331300e-09 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 R36 R37 R38 R39 R40 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63000 2.62899 2.04979 2.63976 2.05182 2.63514 2.98430 2.62995 2.73094 2.62830 2.05094 2.04938 2.75788 2.75496 3.00168 2.99818 2.06109 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0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00005 0.00008 0.00008 0.00007 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00018 -0.00015 -0.00015 -0.00015 -0.00012 -0.00012 -0.00015 -0.00013 -0.00013 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00007 0.00007 0.00008 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00006 0.00004 0.00007 0.00008 0.00006 0.00004 0.00005 0.00004 0.00001 0.00002 0.00001 -0.00020 -0.00017 -0.00017 -0.00018 -0.00015 -0.00014 -0.00018 -0.00016 -0.00015 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 2.63001 2.62900 2.04979 2.63977 2.05183 2.63516 2.98430 2.62996 2.73094 2.62831 2.05095 2.04938 2.75788 2.75496 3.00169 2.99820 2.06109 2.06612 2.08278 2.06000 2.08243 2.06613 2.89753 2.91342 2.07324 2.06963 2.06509 2.07056 2.06953 2.06878 2.06812 2.91394 2.89750 2.07185 2.06949 2.06930 2.06937 2.07042 2.06844 2.06621 2.09698 2.09334 2.09284 2.10618 2.08164 2.09535 2.06618 2.22240 1.99455 2.11835 2.01248 2.15231 2.08607 2.10159 2.09552 2.09252 2.09692 2.09375 1.95812 1.98426 1.93754 2.08795 2.08236 2.10220 1.91785 1.90731 1.96225 1.89281 1.89225 1.88996 1.91622 1.97074 1.90432 1.89390 1.89292 1.88405 1.97767 1.89713 1.91311 1.91667 1.88285 1.87367 1.93303 1.94758 1.93324 1.88149 1.87954 1.88654 1.92628 1.96156 1.93607 1.87641 1.87823 1.88215 1.87913 1.97762 1.91591 1.93029 1.86822 1.88972 1.93933 1.92955 1.95602 1.87724 1.88223 1.87633 1.93581 1.94323 1.94302 1.87501 1.88532 1.87859 0.00365 -3.13221 3.13848 0.00262 -0.00940 3.13391 3.13895 -0.00093 0.00689 3.13638 -3.14048 -0.01098 -0.01194 3.12053 3.14021 -0.01051 1.37151 -1.61426 -1.78176 1.51566 0.00635 -3.13499 -3.12537 0.01647 -1.86280 2.20373 1.26947 -0.94719 0.00446 -3.13885 -3.13738 0.00250 0.93392 3.00887 -1.17528 -3.10777 -1.03282 1.06622 -0.87454 1.24132 -2.94685 -3.10189 -0.98602 1.10899 1.02337 -1.11259 3.12756 -2.27584 1.87138 -0.17165 1.81246 -2.33038 -0.21542 -1.17201 0.96833 3.08329 -1.02397 1.07221 -3.10825 1.10111 -3.08590 -0.98318 3.13797 -1.04904 1.05368 -3.05445 -0.96000 1.14863 1.05624 -3.13250 -1.02387 -0.98638 1.10807 -3.06649 1.11461 -3.08549 -0.99259 -1.05461 1.02848 3.12138 -3.10964 -1.02656 1.06635 3.12662 -1.06959 1.02676 -1.04483 1.04214 3.13849 0.99698 3.08396 -1.10288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000466 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.652147e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3917 1.3912 1.0847 1.3969 1.0858 1.3945 1.5792 1.3917 1.4452 1.3908 1.0853 1.0845 1.4594 1.4579 1.5884 1.5866 1.0907 1.0933 1.1022 1.0901 1.102 1.0933 1.5333 1.5417 1.0971 1.0952 1.0928 1.0957 1.0951 1.0948 1.0944 1.542 1.5333 1.0964 1.0951 1.095 1.0951 1.0956 1.0946 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1485 119.9393 119.911 120.6751 119.2693 120.0548 118.3836 127.3357 114.2775 121.373 115.3059 123.3189 119.5229 120.4128 120.0643 119.8926 120.1445 119.9628 112.1925 113.6898 111.013 119.6296 119.3105 120.4475 109.885 109.2809 112.4279 108.45 108.418 108.2873 109.7913 112.9147 109.1095 108.5127 108.4564 107.9485 113.3128 108.6957 109.6139 109.8178 107.8794 107.3532 110.7555 111.5868 110.7665 107.8002 107.6904 108.091 110.3676 112.3884 110.9286 107.5106 107.6149 107.8399 107.6656 113.3094 109.774 110.5977 107.0412 108.2733 111.1151 110.5547 112.0715 107.5581 107.8441 107.5061 110.9138 111.3387 111.3267 107.4303 108.0212 107.6354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 0.2093 -179.4627 179.8218 0.1498 -0.5387 179.5595 179.8487 -0.0531 0.3944 179.7029 -179.9362 -0.6277 -0.6838 178.7936 179.9193 -0.6033 78.5821 -92.4887 -102.0853 86.844 0.364 -179.6215 -179.0706 0.9439 -106.7324 126.2621 72.7336 -54.2719 0.2554 -179.8426 -179.7591 0.143 53.5069 172.393 -67.3409 -178.0643 -59.1781 61.0879 -50.1073 71.1226 -168.8421 -177.7257 -56.4958 63.5395 58.6321 -63.75 179.1939 -130.4004 107.2176 -9.8386 103.8439 -133.5236 -12.3449 -67.1522 55.4803 176.6589 -58.6576 61.4431 -178.0802 63.0988 -176.8005 -56.3238 179.8028 -60.0965 60.3802 -175.0048 -55.0019 65.8135 60.5201 -179.4771 -58.6616 -56.5137 63.4892 -175.6954 63.862 -176.7859 -56.8714 -60.4246 58.9275 178.842 -178.1701 -58.8179 61.0966 179.1397 -61.2855 58.8264 -59.8677 59.707 179.8189 57.12 176.6947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 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. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0.000000 1.393886 0.000000 2.426540 1.398548 0.000000 2.772495 2.400120 1.396902 0.000000 2.411993 2.788609 2.434585 1.393566 0.000000 1.393162 2.415686 2.807548 2.406096 1.392991 0.000000 1.085919 2.152306 3.408042 3.858413 3.395703 2.151429 0.000000 2.146784 1.087151 2.158372 3.391043 3.875679 3.395593 2.467926 0.000000 3.398304 3.875306 3.417081 2.157733 1.086702 2.154838 4.295024 4.962381 0.000000 2.153687 3.399955 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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 21 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 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 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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|21 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|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 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88469 0.23670 0.22414 0.17750 0.75366 0.52903 0.51110 0.44402 0.45728 0.18591 0.23891 0.34830 0.20968 0.05176 0.02685 0.00082 0.00502 0.01088 0.00655 0.01571 0.02053 1.10442 0.88468 0.23597 0.22236 0.17850 0.75281 0.52789 0.50863 0.44412 0.46034 0.18180 0.26848 0.36936 -0.47318 0.15682 0.14173 0.03435 0.00438 0.01123 0.00637 0.01926 0.01885 1.10444 0.88453 0.24546 0.22194 0.16966 0.75576 0.56273 0.50614 0.42652 0.46758 0.19864 0.18055 0.33526 -0.07436 -0.33550 0.11891 -0.13455 0.00604 0.00839 0.00954 0.01609 0.01462 1.10449 0.88467 0.22874 0.21344 0.18546 0.75500 0.51793 0.49823 0.46025 0.40849 0.16086 0.16475 0.35243 0.17018 0.15785 -0.08291 0.04888 0.00768 0.01442 0.01113 0.03288 0.03058 1.10438 0.88467 0.23839 0.22330 0.17957 0.75304 0.52960 0.50991 0.44826 0.44794 0.15494 0.25222 0.35409 -0.13546 -0.15276 0.15198 0.02658 0.00443 0.01140 0.00635 0.01796 0.01656 1.10440 0.88470 0.23131 0.22812 0.17916 0.75324 0.52046 0.51849 0.44789 0.45421 0.26391 0.18410 0.34072 0.23642 0.12695 -0.00472 -0.01924 0.00682 0.00568 0.01019 0.02097 0.01507 0.27258 0.49475 0.03065 -0.04374 0.00766 0.01022 0.00654 0.27354 0.49114 0.03331 -0.07497 0.00579 0.01178 0.00680 0.27223 0.48990 0.04340 -0.03468 0.00601 0.01191 0.00697 0.27256 0.49384 0.02764 -0.04806 0.01429 0.00453 0.00572 1.09542 0.89597 0.30970 0.24647 0.22764 0.84651 0.68054 0.57349 0.54389 0.72862 0.56333 0.36461 0.31606 -0.54918 0.12533 -0.09661 -0.08048 0.00765 0.00585 0.00997 0.00436 0.00668 1.13296 0.85346 0.20937 0.06907 0.17065 0.66673 0.43114 0.15985 0.35340 0.40250 0.01477 0.02356 0.04488 0.16795 0.24440 0.02741 0.20293 0.02410 0.03075 0.01666 0.02408 0.01773 1.10439 0.88484 0.22198 0.20163 0.21108 0.73996 0.52431 0.48783 0.50365 0.49261 0.34688 0.24292 0.27921 0.02661 0.05889 -0.04034 -0.01739 0.01586 0.00597 0.01552 0.00717 0.02149 0.27352 0.47579 0.04657 0.03074 0.00528 0.00489 0.01167 0.27339 0.47939 0.04461 -0.02031 0.00932 0.00737 0.00442 0.27215 0.47934 0.06711 0.00060 0.01083 0.00593 0.00394 1.10438 0.88486 0.22126 0.22160 0.19261 0.73832 0.52283 0.52376 0.47088 0.50086 0.34422 0.33861 0.18187 0.02751 0.03443 -0.00199 -0.06709 0.01778 0.01147 0.01682 0.00470 0.01508 0.27369 0.47290 0.04324 0.02215 0.00500 0.00992 0.00683 0.27254 0.48109 0.07751 0.00602 0.01059 0.00708 0.00328 0.27321 0.48086 0.04356 -0.01140 0.00962 0.00747 0.00392 1.10432 0.88499 0.21719 0.20344 0.21409 0.72420 0.51373 0.50400 0.51819 0.49156 0.36790 0.27079 0.29083 -0.21071 0.06722 -0.12063 -0.06504 0.01337 0.00820 0.01173 0.01621 0.00736 1.10430 0.88495 0.21666 0.21791 0.20701 0.73270 0.51135 0.51320 0.49843 0.49721 0.34293 0.34085 0.27729 0.20909 0.00708 0.03148 -0.02301 0.01202 0.00954 0.00940 0.01254 0.00375 1.10431 0.88495 0.21825 0.20603 0.21662 0.73128 0.51431 0.49845 0.50950 0.51353 0.35107 0.26018 0.35577 0.24931 0.00325 -0.02707 0.01193 0.00903 0.00519 0.01200 0.01156 0.00889 0.27221 0.47830 0.06694 -0.02769 0.01258 0.00494 0.00476 0.27287 0.47860 0.06519 0.01940 0.00517 0.01248 0.00463 0.27201 0.48276 0.06050 -0.02190 0.00683 0.00693 0.00823 0.27150 0.48124 0.06445 0.00795 0.00730 0.00651 0.00830 0.27231 0.48268 0.06138 0.00360 0.00532 0.00565 0.01150 0.27197 0.47533 0.04957 -0.02026 0.01241 0.00467 0.00513 1.10432 0.88504 0.21092 0.20234 0.22119 0.72649 0.50625 0.49792 0.53077 0.48349 0.32331 0.27787 0.33083 -0.27069 0.01404 -0.10117 0.01826 0.00720 0.01328 0.01295 0.00902 0.01475 1.10431 0.88496 0.21409 0.21282 0.21359 0.73136 0.50746 0.50797 0.50620 0.51205 0.34114 0.29292 0.33467 0.21578 0.01851 0.00192 0.01230 0.00787 0.01146 0.00961 0.00372 0.01419 1.10430 0.88495 0.21078 0.21432 0.21681 0.73258 0.50463 0.50879 0.51080 0.48996 0.29959 0.30075 0.34567 0.18951 0.00157 -0.01362 0.02940 0.00398 0.01276 0.01195 0.00654 0.01141 0.27217 0.47807 0.04945 -0.02253 0.00833 0.00674 0.00695 0.27136 0.48112 0.05716 -0.00440 0.00654 0.00545 0.01015 0.27176 0.48560 0.05259 -0.01111 0.00878 0.00805 0.00538 0.27176 0.48463 0.06354 -0.01256 0.00637 0.00582 0.00988 0.27204 0.48383 0.06256 0.00052 0.00863 0.00649 0.00738 0.27251 0.47789 0.07491 0.01809 0.00589 0.00932 0.00742 0.27491 0.47838 0.08272 -0.04222 0.01273 0.00478 0.00502 0.27508 0.47945 0.07857 -0.06801 0.00826 0.00628 0.00800 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 35 36 37 38 39 40 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H -0.443442 -0.059186 0.311610 -0.325441 -0.027346 -0.508856 0.221322 0.252608 0.204276 0.229479 0.174188 -0.288346 -0.335074 0.151539 0.201793 0.160099 -0.304777 0.166262 0.141890 0.192763 -0.032933 -0.616671 -0.648302 0.187957 0.141647 0.184647 0.152755 0.157562 0.201183 -0.018379 -0.658896 -0.577445 0.200831 0.172632 0.178954 0.170559 0.158550 0.133965 0.183662 0.212359 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.364158 -0.358491 -0.328532 -0.318292 -0.305096 0.037849 0.045706 0.046491 0.050708 0.053573 1.311777 1.315182 1.208120 1.388604 1.530515 0.153224 0.161306 0.295297 0.305087 0.774749 6.245066168783D+02 -0.4332 1.0827 -0.2211 1.1870 -101.3581 -90.3898 -102.8705 -0.0683 0.1899 -3.9750 -3.1519 7.8163 -4.6644 -0.0683 0.1899 -3.9750 -630.7844 -712.0329 4.9065 -196.9057 -263.8117 1.5280 -200.6429 -261.4487 -16.0303 0.3673 -4904.4822 -5291.8545 -1144.7935 -1540.8146 -107.8398 -1392.4148 -6.6845 -85.6575 80.5128 -1753.9388 -997.6549 -1121.0016 22.6284 -40.4088 -472.4858 Gaussian 16 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 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:40nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;/rC:-.8994,1.1768,.5868;.4855,1.0572,.6553;1.3126,2.1005,.2328;.7166,3.265,-.2503;-.6671,3.392,-.3283;-1.4765,2.3411,.0901;-1.5304,.358,.9155;.9207,.1387,1.0373;-1.1144,4.3031,-.7126;-2.5556,2.4315,.0301;1.6331,4.3108,-.6435;2.8914,2.1367,.2462;1.6485,5.4169,.3084;1.8411,5.039,1.3132;2.4486,6.1123,.0409;.6971,5.9732,.3221;1.4225,4.7938,-2.0028;1.3743,3.9498,-2.6911;.4991,5.3856,-2.1096;2.2647,5.4283,-2.2917;3.7039,1.3793,-.8892;3.3676,1.8664,-2.3037;3.4203,-.1318,-.7755;2.3002,1.7404,-2.514;3.6111,2.9238,-2.4333;3.9246,1.2945,-3.0542;4.0357,-.6898,-1.4892;3.6381,-.5229,.2235;2.3718,-.3508,-1.0001;3.6437,2.7443,1.504;4.1994,1.5671,2.3306;4.7675,3.7169,1.1273;4.9494,1.006,1.7632;4.681,1.9321,3.2438;3.4124,.8671,2.6303;5.2494,4.1237,2.0232;5.5425,3.22,.5352;4.3869,4.5553,.5377;4.7799,1.5232,-.7304;2.9286,3.2761,2.1427; Me_iPr_retry_p 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 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3917 1.3912 1.0847 1.3969 1.0858 1.3945 1.5792 1.3917 1.4452 1.3908 1.0853 1.0845 1.4594 1.4579 1.5884 1.5866 1.0907 1.0933 1.1022 1.0901 1.102 1.0933 1.5333 1.5417 1.0971 1.0952 1.0928 1.0957 1.0951 1.0948 1.0944 1.542 1.5333 1.0964 1.0951 1.095 1.0951 1.0956 1.0946 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1485 119.9393 119.911 120.6751 119.2693 120.0548 118.3836 127.3357 114.2775 121.373 115.3059 123.3189 119.5229 120.4128 120.0643 119.8926 120.1445 119.9628 112.1925 113.6898 111.013 119.6296 119.3105 120.4475 109.885 109.2809 112.4279 108.45 108.418 108.2873 109.7913 112.9147 109.1095 108.5127 108.4564 107.9485 113.3128 108.6957 109.6139 109.8178 107.8794 107.3532 110.7555 111.5868 110.7665 107.8002 107.6904 108.091 110.3676 112.3884 110.9286 107.5106 107.6149 107.8399 107.6656 113.3094 109.774 110.5977 107.0412 108.2733 111.1151 110.5547 112.0715 107.5581 107.8441 107.5061 110.9138 111.3387 111.3267 107.4303 108.0212 107.6354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 0.2093 -179.4627 179.8218 0.1498 -0.5387 179.5595 179.8487 -0.0531 0.3944 179.7029 -179.9362 -0.6277 -0.6838 178.7936 179.9193 -0.6033 78.5821 -92.4887 -102.0853 86.844 0.364 -179.6215 -179.0706 0.9439 -106.7324 126.2621 72.7336 -54.2719 0.2554 -179.8426 -179.7591 0.143 53.5069 172.393 -67.3409 -178.0643 -59.1781 61.0879 -50.1073 71.1226 -168.8421 -177.7257 -56.4958 63.5395 58.6321 -63.75 179.1939 -130.4004 107.2176 -9.8386 103.8439 -133.5236 -12.3449 -67.1522 55.4803 176.6589 -58.6576 61.4431 -178.0802 63.0988 -176.8005 -56.3238 179.8028 -60.0965 60.3802 -175.0048 -55.0019 65.8135 60.5201 -179.4771 -58.6616 -56.5137 63.4892 -175.6954 63.862 -176.7859 -56.8714 -60.4246 58.9275 178.842 -178.1701 -58.8179 61.0966 179.1397 -61.2855 58.8264 -59.8677 59.707 179.8189 57.12 176.6947 -63.1934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00217 0.00253 0.00335 0.00383 0.00423 0.00514 0.00609 0.00787 0.01231 0.01744 0.01807 0.01848 0.02170 0.02313 0.02519 0.02676 0.02799 0.02967 0.03227 0.03601 0.03703 0.03923 0.04033 0.04115 0.04428 0.04535 0.04569 0.04598 0.04617 0.04692 0.04699 0.04726 0.04783 0.06063 0.06156 0.06182 0.06213 0.07006 0.09787 0.10746 0.11024 0.11559 0.11708 0.11739 0.11933 0.12116 0.12267 0.12399 0.12494 0.12672 0.13291 0.13340 0.14221 0.14399 0.14682 0.15003 0.15079 0.15248 0.15454 0.15679 0.16030 0.16939 0.17261 0.17438 0.18100 0.18484 0.18700 0.18965 0.19101 0.19447 0.20123 0.20541 0.24115 0.26129 0.26460 0.27988 0.28122 0.28751 0.29883 0.30385 0.31311 0.31433 0.32877 0.32906 0.33119 0.33216 0.33275 0.33335 0.33342 0.33395 0.33563 0.33681 0.33705 0.33824 0.33913 0.34163 0.34242 0.34372 0.34453 0.34826 0.35273 0.35508 0.35901 0.36136 0.36212 0.36555 0.37228 0.38562 0.42230 0.46064 0.47733 0.50109 0.52662 Angle between quadratic step and forces= 77.61 degrees. 1 2 0.00007587 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63000 2.62899 2.04979 2.63976 2.05182 2.63514 2.98430 2.62995 2.73094 2.62830 2.05094 2.04938 2.75788 2.75496 3.00168 2.99818 2.06109 2.06611 2.08277 2.06000 2.08243 2.06612 2.89752 2.91342 2.07323 2.06963 2.06509 2.07055 2.06952 2.06878 2.06812 2.91394 2.89749 2.07184 2.06949 2.06929 2.06937 2.07042 2.06843 2.06620 2.09699 2.09334 2.09284 2.10618 2.08164 2.09535 2.06618 2.22243 1.99452 2.11836 2.01247 2.15232 2.08607 2.10160 2.09552 2.09252 2.09692 2.09375 1.95813 1.98426 1.93754 2.08793 2.08236 2.10220 1.91785 1.90731 1.96224 1.89281 1.89225 1.88997 1.91622 1.97073 1.90432 1.89390 1.89292 1.88406 1.97768 1.89710 1.91312 1.91668 1.88285 1.87367 1.93305 1.94756 1.93324 1.88147 1.87955 1.88654 1.92628 1.96155 1.93607 1.87641 1.87823 1.88216 1.87912 1.97762 1.91592 1.93029 1.86822 1.88973 1.93932 1.92954 1.95602 1.87724 1.88224 1.87633 1.93581 1.94323 1.94302 1.87501 1.88533 1.87859 0.00365 -3.13221 3.13848 0.00261 -0.00940 3.13390 3.13895 -0.00093 0.00688 3.13641 -3.14048 -0.01095 -0.01193 3.12054 3.14018 -0.01053 1.37152 -1.61423 -1.78172 1.51571 0.00635 -3.13499 -3.12537 0.01647 -1.86283 2.20369 1.26944 -0.94722 0.00446 -3.13884 -3.13739 0.00250 0.93387 3.00883 -1.17532 -3.10781 -1.03285 1.06619 -0.87454 1.24132 -2.94685 -3.10190 -0.98604 1.10897 1.02332 -1.11265 3.12752 -2.27592 1.87130 -0.17172 1.81242 -2.33043 -0.21546 -1.17203 0.96831 3.08328 -1.02377 1.07238 -3.10809 1.10128 -3.08575 -0.98304 3.13815 -1.04888 1.05383 -3.05441 -0.95997 1.14866 1.05627 -3.13247 -1.02384 -0.98635 1.10809 -3.06646 1.11460 -3.08550 -0.99259 -1.05461 1.02848 3.12138 -3.10965 -1.02657 1.06634 3.12658 -1.06963 1.02671 -1.04489 1.04208 3.13843 0.99693 3.08390 -1.10293 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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 -0.00023 -0.00021 -0.00020 -0.00021 -0.00019 -0.00018 -0.00021 -0.00019 -0.00018 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 -0.00023 -0.00021 -0.00020 -0.00021 -0.00019 -0.00018 -0.00021 -0.00019 -0.00018 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 2.63001 2.62900 2.04979 2.63977 2.05183 2.63516 2.98430 2.62996 2.73094 2.62831 2.05095 2.04938 2.75788 2.75496 3.00169 2.99820 2.06109 2.06612 2.08278 2.06001 2.08243 2.06613 2.89753 2.91342 2.07324 2.06963 2.06509 2.07056 2.06953 2.06878 2.06812 2.91394 2.89750 2.07185 2.06949 2.06930 2.06937 2.07042 2.06844 2.06621 2.09698 2.09334 2.09284 2.10618 2.08164 2.09535 2.06618 2.22240 1.99455 2.11836 2.01248 2.15231 2.08607 2.10159 2.09552 2.09252 2.09692 2.09375 1.95812 1.98426 1.93754 2.08795 2.08236 2.10220 1.91785 1.90731 1.96225 1.89281 1.89225 1.88996 1.91622 1.97074 1.90432 1.89390 1.89292 1.88405 1.97767 1.89713 1.91311 1.91667 1.88285 1.87367 1.93303 1.94757 1.93325 1.88149 1.87954 1.88654 1.92628 1.96156 1.93607 1.87641 1.87823 1.88215 1.87913 1.97762 1.91591 1.93029 1.86822 1.88972 1.93933 1.92955 1.95602 1.87724 1.88223 1.87633 1.93581 1.94323 1.94302 1.87501 1.88532 1.87859 0.00365 -3.13222 3.13848 0.00262 -0.00940 3.13391 3.13895 -0.00093 0.00689 3.13638 -3.14048 -0.01098 -0.01194 3.12053 3.14021 -0.01051 1.37152 -1.61425 -1.78175 1.51566 0.00635 -3.13499 -3.12537 0.01647 -1.86280 2.20373 1.26946 -0.94719 0.00446 -3.13885 -3.13738 0.00250 0.93392 3.00887 -1.17528 -3.10778 -1.03282 1.06621 -0.87454 1.24133 -2.94685 -3.10188 -0.98602 1.10899 1.02334 -1.11262 3.12753 -2.27588 1.87134 -0.17169 1.81246 -2.33038 -0.21542 -1.17201 0.96834 3.08330 -1.02400 1.07218 -3.10828 1.10107 -3.08594 -0.98321 3.13794 -1.04907 1.05365 -3.05447 -0.96002 1.14861 1.05622 -3.13251 -1.02388 -0.98640 1.10805 -3.06651 1.11461 -3.08549 -0.99259 -1.05461 1.02848 3.12138 -3.10965 -1.02656 1.06634 3.12661 -1.06960 1.02674 -1.04485 1.04213 3.13847 0.99697 3.08394 -1.10290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000457 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.721609e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3917 1.3912 1.0847 1.3969 1.0858 1.3945 1.5792 1.3917 1.4452 1.3908 1.0853 1.0845 1.4594 1.4579 1.5884 1.5866 1.0907 1.0933 1.1022 1.0901 1.102 1.0933 1.5333 1.5417 1.0971 1.0952 1.0928 1.0957 1.0951 1.0948 1.0944 1.542 1.5333 1.0964 1.0951 1.095 1.0951 1.0956 1.0946 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1485 119.9393 119.911 120.6751 119.2693 120.0548 118.3836 127.3357 114.2775 121.373 115.3059 123.3189 119.5229 120.4128 120.0643 119.8926 120.1445 119.9628 112.1925 113.6898 111.013 119.6296 119.3105 120.4475 109.885 109.2809 112.4279 108.45 108.418 108.2873 109.7913 112.9147 109.1095 108.5127 108.4564 107.9485 113.3128 108.6957 109.6139 109.8178 107.8794 107.3532 110.7555 111.5868 110.7665 107.8002 107.6904 108.091 110.3676 112.3884 110.9286 107.5106 107.6149 107.8399 107.6656 113.3094 109.774 110.5977 107.0412 108.2733 111.1151 110.5547 112.0715 107.5581 107.8441 107.5061 110.9138 111.3387 111.3267 107.4303 108.0212 107.6354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 0.2093 -179.4627 179.8218 0.1498 -0.5387 179.5595 179.8487 -0.0531 0.3944 179.7029 -179.9362 -0.6277 -0.6838 178.7936 179.9193 -0.6033 78.5821 -92.4887 -102.0853 86.844 0.364 -179.6215 -179.0706 0.9439 -106.7324 126.2621 72.7336 -54.2719 0.2554 -179.8426 -179.7591 0.143 53.5069 172.393 -67.3409 -178.0643 -59.1781 61.0879 -50.1073 71.1226 -168.8421 -177.7257 -56.4958 63.5395 58.6321 -63.75 179.1939 -130.4004 107.2176 -9.8386 103.8439 -133.5236 -12.3449 -67.1522 55.4803 176.6589 -58.6576 61.4431 -178.0802 63.0988 -176.8005 -56.3238 179.8028 -60.0965 60.3802 -175.0048 -55.0019 65.8135 60.5201 -179.4771 -58.6616 -56.5137 63.4892 -175.6954 63.862 -176.7859 -56.8714 -60.4246 58.9275 178.842 -178.1701 -58.8179 61.0966 179.1397 -61.2855 58.8264 -59.8677 59.707 179.8189 57.12 176.6947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.391737 0.000000 2.423205 1.396901 0.000000 2.769982 2.397462 1.394458 0.000000 2.408011 2.783376 2.429410 1.391710 0.000000 1.391204 2.411899 2.803118 2.403942 1.390835 0.000000 1.084701 2.149502 3.403752 3.854682 3.390774 2.148722 0.000000 2.143236 1.085777 2.156265 3.387155 3.869064 3.390340 2.463958 0.000000 3.392430 3.868685 3.411092 2.154995 1.085311 2.150522 4.288074 4.954373 0.000000 2.151018 3.395181 3.887592 3.388239 2.148761 1.084484 2.476706 4.284336 2.476179 0.000000 4.213043 3.686465 2.399121 1.445152 2.496970 3.753354 5.297477 4.553960 2.748455 4.640132 0.000000 3.925268 2.668541 1.579225 2.499867 3.816914 4.375451 4.812901 2.915645 4.653941 5.459181 2.664864 0.000000 4.954632 4.525514 3.334213 2.410729 3.141328 4.390189 6.005570 5.377758 3.149094 5.163763 1.459408 3.508373 0.000000 4.791182 4.257418 3.175116 2.618508 3.420354 4.447629 5.782529 4.993615 3.658001 5.270366 2.098159 3.265733 1.090681 0.000000 5.988943 5.457655 4.173945 3.345513 4.152687 5.443458 7.050554 6.245888 4.066537 6.212168 2.092610 4.005486 1.093339 1.771938 0.000000 5.062062 4.931805 3.922264 2.768106 2.991097 4.239109 6.069945 5.882373 2.672318 4.817539 2.138217 4.420331 1.102156 1.778744 1.779430 0.000000 5.017987 4.680351 3.501899 2.430392 3.022510 4.335894 6.075557 5.582387 2.888152 5.053529 1.457861 3.778329 2.404386 3.351325 2.639781 2.705951 0.000000 4.858386 4.511701 3.460100 2.618936 3.171936 4.295312 5.860516 5.350717 3.198878 5.015343 2.095207 3.770486 3.350298 4.175959 3.646185 3.692091 1.090105 0.000000 5.190424 5.136132 4.115817 2.828647 2.916766 4.243855 6.208597 6.132682 2.393074 4.757721 2.142599 4.672070 2.677480 3.692827 2.992299 2.509475 1.101972 1.779189 0.000000 6.031035 5.563954 4.284117 3.353232 4.073978 5.403740 7.099116 6.392820 3.895915 6.132434 2.089114 4.203436 2.672166 3.650550 2.437822 3.096124 1.093344 1.771547 1.775475 0.000000 4.838462 3.584406 2.738131 3.590007 4.844750 5.359205 5.630153 3.605068 5.638815 6.413522 3.597513 1.588420 4.686309 4.659840 4.984207 5.622437 4.254809 3.909116 5.273555 4.520286 0.000000 5.199824 4.209190 3.272814 3.633219 4.744327 5.424113 6.052197 4.487062 5.343940 6.391370 3.426327 2.608031 4.731249 5.047532 4.936570 5.558041 3.527534 2.909290 4.544303 3.728818 1.533304 0.000000 4.714752 3.474863 3.231496 4.373134 5.415214 5.553727 5.254486 3.099581 6.343225 6.552151 4.790440 2.543601 5.924781 5.796060 6.371829 6.774344 5.455169 4.951268 6.383960 5.877895 1.541714 2.516105 0.000000 4.491138 3.715458 2.941035 3.155382 4.038569 4.626632 5.324108 4.132734 4.633806 5.525241 3.248194 2.850495 4.680562 5.073386 5.065927 5.341313 3.217889 2.402113 4.085937 3.694816 2.177314 1.095203 2.789631 0.000000 5.702450 4.774233 3.615038 3.641422 4.790960 5.708818 6.650781 5.199921 5.214757 6.658685 3.006556 2.883969 4.193372 4.652214 4.199968 5.038049 2.910665 2.474346 3.981156 2.847026 2.185901 1.092797 3.481563 1.767886 0.000000 6.045005 5.064040 4.275057 4.694228 5.737055 6.336715 6.811228 5.205651 6.318734 7.266213 4.490007 3.559414 5.786363 6.118515 5.913501 6.611024 4.428392 3.699525 5.418773 4.519423 2.177820 1.095690 2.735117 1.768984 1.771545 0.000000 5.670048 4.500579 4.262212 5.309594 6.334458 6.485767 6.153214 4.095398 7.214995 7.449502 5.611938 3.508618 6.798739 6.744585 7.150499 7.669596 6.096105 5.482129 7.057128 6.419711 2.179791 2.764785 1.095145 3.157232 3.758996 2.529663 0.000000 4.859021 3.552791 3.505776 4.807064 5.845158 5.863416 5.288512 2.912719 6.837632 6.864906 5.304377 2.762546 6.264802 5.945737 6.743504 7.131522 6.175154 5.798684 7.085696 6.605318 2.204784 3.488359 1.094753 3.795579 4.351923 3.758776 1.766150 0.000000 3.943753 2.877756 2.941260 4.046699 4.867752 4.821294 4.404525 2.548785 5.821973 5.751656 4.733202 2.830340 5.958362 5.889248 6.546875 6.674238 5.326627 4.727499 6.135457 5.922656 2.186318 2.757999 1.094401 2.582602 3.783184 3.055666 1.767045 1.769263 0.000000 4.892677 3.679800 2.732087 3.452052 4.728626 5.327090 5.728186 3.797542 5.475650 6.379710 3.332848 1.586570 3.543045 2.924241 3.861638 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3.258773 4.364452 4.948941 5.468448 3.885412 5.055042 5.937356 3.242163 2.212735 3.096214 2.231260 3.562594 3.945715 4.664416 5.122004 5.332401 4.973633 3.659420 4.685098 4.513497 4.943472 4.639985 5.650315 5.490432 4.314992 4.831300 1.096371 2.137907 2.146435 3.062805 2.467695 2.504982 2.473643 3.069167 2.517756 3.841173 0.000000 0.6179030 0.4482453 0.3841942 1 -627.520464231 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 9.09D+01 3.03D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 6.96D+00 2.70D-01. 120 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 1.54D-01 4.96D-02. 120 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 1.74D-03 4.57D-03. 120 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 1.49D-05 4.48D-04. 120 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 9.87D-08 2.11D-05. 116 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 6.03D-10 1.59D-06. 33 vectors produced by pass 7 Test12= 2.75D-14 1.00D-09 XBig12= 3.21D-12 1.31D-07. 4 vectors produced by pass 8 Test12= 2.75D-14 1.00D-09 XBig12= 1.82D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 873 with 123 vectors. Isotropic polarizability for W= 0.000000 210.10 Bohr**3. 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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 21 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 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 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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|21 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|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 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88469 0.23670 0.22414 0.17750 0.75366 0.52903 0.51110 0.44402 0.45728 0.18591 0.23891 0.34830 0.20968 0.05176 0.02685 0.00082 0.00502 0.01088 0.00655 0.01571 0.02053 1.10442 0.88468 0.23597 0.22236 0.17850 0.75281 0.52789 0.50863 0.44412 0.46034 0.18180 0.26848 0.36936 -0.47318 0.15682 0.14173 0.03435 0.00438 0.01123 0.00637 0.01926 0.01885 1.10444 0.88453 0.24546 0.22194 0.16966 0.75576 0.56273 0.50614 0.42652 0.46758 0.19864 0.18055 0.33526 -0.07436 -0.33550 0.11891 -0.13455 0.00604 0.00839 0.00954 0.01609 0.01462 1.10449 0.88467 0.22874 0.21344 0.18546 0.75500 0.51793 0.49823 0.46025 0.40849 0.16086 0.16475 0.35243 0.17018 0.15785 -0.08291 0.04888 0.00768 0.01442 0.01113 0.03288 0.03058 1.10438 0.88467 0.23839 0.22330 0.17957 0.75304 0.52960 0.50991 0.44826 0.44794 0.15494 0.25222 0.35409 -0.13546 -0.15276 0.15198 0.02658 0.00443 0.01140 0.00635 0.01796 0.01656 1.10440 0.88470 0.23131 0.22812 0.17916 0.75324 0.52046 0.51849 0.44789 0.45421 0.26391 0.18410 0.34072 0.23642 0.12695 -0.00472 -0.01924 0.00682 0.00568 0.01019 0.02097 0.01507 0.27258 0.49475 0.03065 -0.04374 0.00766 0.01022 0.00654 0.27354 0.49114 0.03331 -0.07497 0.00579 0.01178 0.00680 0.27223 0.48990 0.04340 -0.03468 0.00601 0.01191 0.00697 0.27256 0.49384 0.02764 -0.04806 0.01429 0.00453 0.00572 1.09542 0.89597 0.30970 0.24647 0.22764 0.84651 0.68054 0.57349 0.54389 0.72862 0.56333 0.36461 0.31606 -0.54918 0.12533 -0.09661 -0.08048 0.00765 0.00585 0.00997 0.00436 0.00668 1.13296 0.85346 0.20937 0.06907 0.17065 0.66673 0.43114 0.15985 0.35340 0.40250 0.01477 0.02356 0.04488 0.16795 0.24440 0.02741 0.20293 0.02410 0.03075 0.01666 0.02408 0.01773 1.10439 0.88484 0.22198 0.20163 0.21108 0.73996 0.52431 0.48783 0.50365 0.49261 0.34688 0.24292 0.27921 0.02661 0.05889 -0.04034 -0.01739 0.01586 0.00597 0.01552 0.00717 0.02149 0.27352 0.47579 0.04657 0.03074 0.00528 0.00489 0.01167 0.27339 0.47939 0.04461 -0.02031 0.00932 0.00737 0.00442 0.27215 0.47934 0.06711 0.00060 0.01083 0.00593 0.00394 1.10438 0.88486 0.22126 0.22160 0.19261 0.73832 0.52283 0.52376 0.47088 0.50086 0.34422 0.33861 0.18187 0.02751 0.03443 -0.00199 -0.06709 0.01778 0.01147 0.01682 0.00470 0.01508 0.27369 0.47290 0.04324 0.02215 0.00500 0.00992 0.00683 0.27254 0.48109 0.07751 0.00602 0.01059 0.00708 0.00328 0.27321 0.48086 0.04356 -0.01140 0.00962 0.00747 0.00392 1.10432 0.88499 0.21719 0.20344 0.21409 0.72420 0.51373 0.50400 0.51819 0.49156 0.36790 0.27079 0.29083 -0.21071 0.06722 -0.12063 -0.06504 0.01337 0.00820 0.01173 0.01621 0.00736 1.10430 0.88495 0.21666 0.21791 0.20701 0.73270 0.51135 0.51320 0.49843 0.49721 0.34293 0.34085 0.27729 0.20909 0.00708 0.03148 -0.02301 0.01202 0.00954 0.00940 0.01254 0.00375 1.10431 0.88495 0.21825 0.20603 0.21662 0.73128 0.51431 0.49845 0.50950 0.51353 0.35107 0.26018 0.35577 0.24931 0.00325 -0.02707 0.01193 0.00903 0.00519 0.01200 0.01156 0.00889 0.27221 0.47830 0.06694 -0.02769 0.01258 0.00494 0.00476 0.27287 0.47860 0.06519 0.01940 0.00517 0.01248 0.00463 0.27201 0.48276 0.06050 -0.02190 0.00683 0.00693 0.00823 0.27150 0.48124 0.06445 0.00795 0.00730 0.00651 0.00830 0.27231 0.48268 0.06138 0.00360 0.00532 0.00565 0.01150 0.27197 0.47533 0.04957 -0.02026 0.01241 0.00467 0.00513 1.10432 0.88504 0.21092 0.20234 0.22119 0.72649 0.50625 0.49791 0.53077 0.48349 0.32331 0.27787 0.33083 -0.27069 0.01404 -0.10117 0.01826 0.00720 0.01328 0.01295 0.00902 0.01475 1.10431 0.88496 0.21409 0.21282 0.21359 0.73136 0.50746 0.50797 0.50620 0.51205 0.34114 0.29292 0.33467 0.21578 0.01851 0.00192 0.01230 0.00787 0.01146 0.00961 0.00372 0.01419 1.10430 0.88495 0.21078 0.21432 0.21681 0.73258 0.50463 0.50879 0.51080 0.48996 0.29959 0.30075 0.34567 0.18951 0.00157 -0.01362 0.02940 0.00398 0.01276 0.01195 0.00654 0.01141 0.27217 0.47807 0.04945 -0.02253 0.00833 0.00674 0.00695 0.27136 0.48112 0.05716 -0.00440 0.00654 0.00545 0.01015 0.27176 0.48560 0.05259 -0.01111 0.00878 0.00805 0.00538 0.27176 0.48463 0.06354 -0.01256 0.00637 0.00582 0.00988 0.27204 0.48383 0.06256 0.00052 0.00863 0.00649 0.00738 0.27251 0.47789 0.07491 0.01809 0.00589 0.00932 0.00742 0.27491 0.47838 0.08272 -0.04222 0.01273 0.00478 0.00502 0.27508 0.47945 0.07857 -0.06801 0.00826 0.00628 0.00800 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 35 36 37 38 39 40 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H -0.443442 -0.059186 0.311610 -0.325441 -0.027346 -0.508856 0.221322 0.252608 0.204276 0.229479 0.174188 -0.288345 -0.335074 0.151539 0.201793 0.160099 -0.304777 0.166262 0.141890 0.192763 -0.032933 -0.616671 -0.648302 0.187957 0.141647 0.184647 0.152755 0.157562 0.201183 -0.018379 -0.658896 -0.577445 0.200831 0.172632 0.178954 0.170559 0.158550 0.133965 0.183662 0.212359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 30 31 32 C C C C C C N B C C C C C C C C -0.222120 0.193422 0.311610 -0.325441 0.176930 -0.279377 0.174188 -0.288345 0.178357 0.196137 0.150729 -0.102420 -0.136802 0.193980 -0.106479 -0.114370 0.00000 231.943 -1.294 218.354 4.096 -16.052 180.002 214.505 -0.671 208.058 1.607 -15.471 175.096 -11.1293 -0.0005 -0.0002 0.0004 3.8644 7.9513 47.5316 53.8329 61.4067 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4356 53.7688 61.4051 85.0649 105.4221 123.7893 133.3221 155.4686 162.8743 188.7880 224.3266 228.8876 242.9191 249.8489 256.2117 263.7925 270.7353 280.5395 298.4818 349.0695 366.6980 373.8873 405.1560 435.7620 476.1168 532.2565 544.6432 576.3074 585.7163 672.1428 688.9796 767.0763 775.6918 809.1066 866.5617 874.8763 902.9186 929.6759 938.1077 940.4340 975.6510 979.4903 984.7148 988.9852 990.2910 1017.0024 1065.8725 1070.8694 1071.2584 1084.1082 1092.5941 1114.5113 1119.8722 1143.8797 1175.1707 1185.6137 1188.7821 1198.4660 1206.9320 1240.3614 1248.1764 1299.0105 1320.3713 1328.3601 1340.0930 1340.7389 1349.7610 1363.4287 1395.0340 1399.0615 1416.2693 1417.1849 1445.1358 1469.9908 1479.1778 1483.1145 1485.8881 1491.2717 1493.5226 1494.1010 1500.2253 1501.3086 1504.6082 1507.4220 1510.9257 1514.0902 1522.3706 1531.6436 1642.0417 1665.8363 2971.9547 2975.0705 3022.9488 3024.0644 3026.3491 3027.9361 3033.5683 3039.0746 3083.5817 3083.8151 3091.2089 3094.2939 3095.1049 3096.8786 3099.9540 3107.0892 3116.0256 3117.8852 3140.9362 3148.2220 3173.8934 3182.9904 3193.9469 3207.7878 3.3619 3.6154 2.7194 2.7903 3.9403 2.5533 2.9870 2.6326 3.0845 1.7901 1.9587 2.1245 1.6332 1.1997 1.2672 1.4162 1.1633 1.3030 1.2352 2.8722 2.9300 2.4506 2.5004 2.7759 3.4155 3.2019 2.9011 3.8370 3.2541 4.6524 5.8564 1.6644 4.0170 2.5600 2.9291 2.4391 1.4624 2.2377 1.1836 1.1592 1.6900 2.3013 1.4078 1.3811 1.6136 1.3100 2.2102 1.5163 2.4735 1.8936 2.5034 2.1621 1.2471 1.7296 1.6280 1.3012 1.5598 1.5842 1.7552 2.6829 3.0693 1.5703 5.9020 1.6643 1.5215 2.1785 1.4401 1.6790 1.2260 1.2222 1.2143 1.2141 1.1588 1.2321 1.0413 1.8863 1.0663 1.0482 1.0481 1.0487 1.0663 1.0520 1.0473 1.0473 1.0641 1.0808 1.2253 1.9786 6.3999 6.1726 1.0539 1.0556 1.0347 1.0366 1.0408 1.0413 1.0743 1.0805 1.0821 1.0798 1.1014 1.1024 1.1004 1.1013 1.1015 1.1017 1.1003 1.1007 1.1016 1.1004 1.0869 1.0884 1.0935 1.0986 0.0045 0.0062 0.0060 0.0119 0.0258 0.0231 0.0313 0.0375 0.0482 0.0376 0.0581 0.0656 0.0568 0.0441 0.0490 0.0581 0.0502 0.0604 0.0648 0.2062 0.2321 0.2018 0.2418 0.3106 0.4562 0.5344 0.5070 0.7508 0.6577 1.2384 1.6379 0.5770 1.4240 0.9874 1.2959 1.0999 0.7025 1.1395 0.6137 0.6040 0.9478 1.3008 0.8043 0.7959 0.9323 0.7983 1.4794 1.0245 1.6724 1.3113 1.7607 1.5823 0.9215 1.3334 1.3246 1.0776 1.2987 1.3406 1.5064 2.4320 2.8173 1.5612 6.0624 1.7303 1.6099 2.3073 1.5458 1.8390 1.4058 1.4095 1.4350 1.4366 1.4259 1.5686 1.3424 2.4446 1.3871 1.3734 1.3775 1.3793 1.4140 1.3970 1.3969 1.4021 1.4312 1.4598 1.6732 2.7348 10.1669 10.0922 5.4845 5.5046 5.5709 5.5850 5.6163 5.6248 5.8248 5.8796 6.0623 6.0504 6.2008 6.2187 6.2111 6.2229 6.2367 6.2662 6.2945 6.3042 6.4029 6.4259 6.4511 6.4967 6.5722 6.6604 0.0509 0.2604 0.0386 0.1880 2.1847 0.2222 1.2981 0.3713 0.1740 0.1220 1.0101 0.7006 0.8251 0.2819 0.1516 0.0766 0.4778 0.8439 0.4269 0.2092 0.6974 0.6815 1.8772 1.6399 21.1922 14.9293 7.2501 4.9703 5.5545 18.5991 28.2606 61.4276 5.8336 9.8262 1.5675 10.7276 1.6662 54.8231 4.0789 2.4590 34.1526 27.6781 16.9800 0.8148 30.5298 0.0536 8.9480 11.5569 2.2665 13.2095 2.5419 20.1780 6.1504 8.6356 4.6981 2.0041 1.6703 13.8372 5.6195 25.7202 33.3118 6.5554 14.7873 17.5391 17.0565 10.3945 8.3068 34.9285 0.3296 9.3110 8.6050 5.3123 0.2179 3.6892 5.5045 9.6664 9.9707 1.0282 7.1992 2.7585 9.3461 32.0934 9.4625 2.0531 13.5969 17.7052 10.7611 43.9081 8.4467 8.6946 39.3081 178.6067 51.8466 43.5950 43.1390 45.0655 66.0781 14.5425 13.8495 66.5954 42.9968 24.6163 60.3505 63.7977 51.6461 40.0086 51.9286 40.4381 19.4798 19.5052 8.6950 2.9622 30.6835 27.0742 0.02 0.02 0.13 0.02 0.01 0.07 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.04 0.00 0.01 0.12 0.03 0.04 0.19 0.03 0.03 0.09 -0.02 -0.02 0.03 0.00 0.02 0.17 -0.01 -0.04 -0.09 0.01 0.01 -0.01 0.05 -0.01 -0.13 0.09 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NProcShared=10 Mem=30GB OldChk=Me_iPr_retry_p.chk Chk=Me_iPr_retry_p_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_iPr_retry_p_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr_retry_p_NBO.chk" Charge = 0 Multiplicity = 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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 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. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0.000000 1.391737 0.000000 2.423205 1.396901 0.000000 2.769982 2.397462 1.394458 0.000000 2.408011 2.783376 2.429410 1.391710 0.000000 1.391204 2.411899 2.803118 2.403942 1.390835 0.000000 1.084701 2.149502 3.403752 3.854682 3.390774 2.148722 0.000000 2.143236 1.085777 2.156265 3.387155 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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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 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 21 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 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 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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|21 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|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 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88469 0.23670 0.22414 0.17750 0.75366 0.52903 0.51110 0.44402 0.45728 0.18591 0.23891 0.34830 0.20968 0.05176 0.02685 0.00082 0.00502 0.01088 0.00655 0.01571 0.02053 1.10442 0.88468 0.23597 0.22236 0.17850 0.75281 0.52789 0.50863 0.44412 0.46034 0.18180 0.26848 0.36936 -0.47318 0.15682 0.14173 0.03435 0.00438 0.01123 0.00637 0.01926 0.01885 1.10444 0.88453 0.24546 0.22194 0.16966 0.75576 0.56273 0.50614 0.42652 0.46758 0.19864 0.18055 0.33526 -0.07436 -0.33550 0.11891 -0.13455 0.00604 0.00839 0.00954 0.01609 0.01462 1.10449 0.88467 0.22874 0.21344 0.18546 0.75500 0.51793 0.49823 0.46025 0.40849 0.16086 0.16475 0.35243 0.17018 0.15785 -0.08291 0.04888 0.00768 0.01442 0.01113 0.03288 0.03058 1.10438 0.88467 0.23839 0.22330 0.17957 0.75304 0.52960 0.50991 0.44826 0.44794 0.15494 0.25222 0.35409 -0.13546 -0.15276 0.15198 0.02658 0.00443 0.01140 0.00635 0.01796 0.01656 1.10440 0.88470 0.23131 0.22812 0.17916 0.75324 0.52046 0.51849 0.44789 0.45421 0.26391 0.18410 0.34072 0.23642 0.12695 -0.00472 -0.01924 0.00682 0.00568 0.01019 0.02097 0.01507 0.27258 0.49475 0.03065 -0.04374 0.00766 0.01022 0.00654 0.27354 0.49114 0.03331 -0.07497 0.00579 0.01178 0.00680 0.27223 0.48990 0.04340 -0.03468 0.00601 0.01191 0.00697 0.27256 0.49384 0.02764 -0.04806 0.01429 0.00453 0.00572 1.09542 0.89597 0.30970 0.24647 0.22764 0.84651 0.68054 0.57349 0.54389 0.72862 0.56333 0.36461 0.31606 -0.54918 0.12533 -0.09661 -0.08048 0.00765 0.00585 0.00997 0.00436 0.00668 1.13296 0.85346 0.20937 0.06907 0.17065 0.66673 0.43114 0.15985 0.35340 0.40250 0.01477 0.02356 0.04488 0.16795 0.24440 0.02741 0.20293 0.02410 0.03075 0.01666 0.02408 0.01773 1.10439 0.88484 0.22198 0.20163 0.21108 0.73996 0.52431 0.48783 0.50365 0.49261 0.34688 0.24292 0.27921 0.02661 0.05889 -0.04034 -0.01739 0.01586 0.00597 0.01552 0.00717 0.02149 0.27352 0.47579 0.04657 0.03074 0.00528 0.00489 0.01167 0.27339 0.47939 0.04461 -0.02031 0.00932 0.00737 0.00442 0.27215 0.47934 0.06711 0.00060 0.01083 0.00593 0.00394 1.10438 0.88486 0.22126 0.22160 0.19261 0.73832 0.52283 0.52376 0.47088 0.50086 0.34422 0.33861 0.18187 0.02751 0.03443 -0.00199 -0.06709 0.01778 0.01147 0.01682 0.00470 0.01508 0.27369 0.47290 0.04324 0.02215 0.00500 0.00992 0.00683 0.27254 0.48109 0.07751 0.00602 0.01059 0.00708 0.00328 0.27321 0.48086 0.04356 -0.01140 0.00962 0.00747 0.00392 1.10432 0.88499 0.21719 0.20344 0.21409 0.72420 0.51373 0.50400 0.51819 0.49156 0.36790 0.27079 0.29083 -0.21071 0.06722 -0.12063 -0.06504 0.01337 0.00820 0.01173 0.01621 0.00736 1.10430 0.88495 0.21666 0.21791 0.20701 0.73270 0.51135 0.51320 0.49843 0.49721 0.34293 0.34085 0.27729 0.20909 0.00708 0.03148 -0.02301 0.01202 0.00954 0.00940 0.01254 0.00375 1.10431 0.88495 0.21825 0.20603 0.21662 0.73128 0.51431 0.49845 0.50950 0.51353 0.35107 0.26018 0.35577 0.24931 0.00325 -0.02707 0.01193 0.00903 0.00519 0.01200 0.01156 0.00889 0.27221 0.47830 0.06694 -0.02769 0.01258 0.00494 0.00476 0.27287 0.47860 0.06519 0.01940 0.00517 0.01248 0.00463 0.27201 0.48276 0.06050 -0.02190 0.00683 0.00693 0.00823 0.27150 0.48124 0.06445 0.00795 0.00730 0.00651 0.00830 0.27231 0.48268 0.06138 0.00360 0.00532 0.00565 0.01150 0.27197 0.47533 0.04957 -0.02026 0.01241 0.00467 0.00513 1.10432 0.88504 0.21092 0.20234 0.22119 0.72649 0.50625 0.49792 0.53077 0.48349 0.32331 0.27787 0.33083 -0.27069 0.01404 -0.10117 0.01826 0.00720 0.01328 0.01295 0.00902 0.01475 1.10431 0.88496 0.21409 0.21282 0.21359 0.73136 0.50746 0.50797 0.50620 0.51205 0.34114 0.29292 0.33467 0.21578 0.01851 0.00192 0.01230 0.00787 0.01146 0.00961 0.00372 0.01419 1.10430 0.88495 0.21078 0.21432 0.21681 0.73258 0.50463 0.50879 0.51080 0.48996 0.29959 0.30075 0.34567 0.18951 0.00157 -0.01362 0.02940 0.00398 0.01276 0.01195 0.00654 0.01141 0.27217 0.47807 0.04945 -0.02253 0.00833 0.00674 0.00695 0.27136 0.48112 0.05716 -0.00440 0.00654 0.00545 0.01015 0.27176 0.48560 0.05259 -0.01111 0.00878 0.00805 0.00538 0.27176 0.48463 0.06354 -0.01256 0.00637 0.00582 0.00988 0.27204 0.48383 0.06256 0.00052 0.00863 0.00649 0.00738 0.27251 0.47789 0.07491 0.01809 0.00589 0.00932 0.00742 0.27491 0.47838 0.08272 -0.04222 0.01273 0.00478 0.00502 0.27508 0.47945 0.07857 -0.06801 0.00826 0.00628 0.00800 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 35 36 37 38 39 40 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H -0.443442 -0.059186 0.311610 -0.325441 -0.027346 -0.508856 0.221322 0.252608 0.204276 0.229479 0.174188 -0.288346 -0.335074 0.151539 0.201793 0.160099 -0.304777 0.166262 0.141890 0.192763 -0.032933 -0.616671 -0.648302 0.187957 0.141647 0.184647 0.152755 0.157562 0.201183 -0.018379 -0.658896 -0.577445 0.200831 0.172632 0.178954 0.170559 0.158550 0.133965 0.183662 0.212359 0.00000 alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.364158 -0.358491 -0.328532 -0.318292 -0.305096 0.037849 0.045706 0.046491 0.050708 0.053573 1.311777 1.315182 1.208120 1.388604 1.530515 0.153224 0.161306 0.295297 0.305087 0.774749 6.245066169230D+02 -0.4332 1.0827 -0.2211 1.1870 -101.3581 -90.3898 -102.8705 -0.0683 0.1899 -3.9750 -3.1519 7.8163 -4.6644 -0.0683 0.1899 -3.9750 -630.7844 -712.0329 4.9065 -196.9057 -263.8117 1.5280 -200.6429 -261.4487 -16.0303 0.3673 -4904.4822 -5291.8544 -1144.7935 -1540.8146 -107.8398 -1392.4148 -6.6845 -85.6575 80.5128 -1753.9388 -997.6549 -1121.0016 22.6284 -40.4088 -472.4858