Gaussian 16 GINC-C4-88 CROIX93 12 shift P from cyclohept ES64L-G16RevA.03 31-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 48 48 256 (5D, 7F) def2SVP 72 72 C1[X(C14H12)] C1[X(C14H12)] RPW6B95 def2SVP FOpt # pw6b95/def2svp opt=(maxstep=3) freq=noraman int=ultrafine scf=xqc 168.14979999999997 0 1 AuxInfo=1/0/N:2,3,23,8,6,19,21,12,10,17,18,1,4,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26C3C3C3C3HC3HC3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s1;s1;s3;s6;s2;s8;s4s6;s10;s4s8;s12;s2;s3;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=P05_J315_semib_12_P_donor_free.log mem=16gb nprocshared=8 # pw6b95/def2svp opt=(maxstep=3) freq=noraman int=ultrafine scf=xqc 1/8=3,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-75,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=3,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-75,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/8=3,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 12 shift P from cyclohept 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 1 1 1 2 2 2 3 3 4 4 6 6 8 8 10 12 16 16 17 17 18 18 19 19 21 21 23 4 5 16 3 8 14 6 15 10 12 7 10 9 12 11 13 17 18 19 20 21 22 23 24 23 25 26 1.3925 1.0911 1.4649 1.3559 1.4346 1.09 1.4348 1.0899 1.4551 1.4528 1.0907 1.355 1.0902 1.3554 1.0875 1.0901 1.4064 1.4049 1.3859 1.0867 1.3891 1.0842 1.3917 1.0889 1.3903 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 8 2 2 6 1 1 10 3 3 7 2 2 9 4 4 6 4 4 8 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 5 16 16 8 14 14 6 15 15 10 12 12 7 10 10 9 12 12 6 11 11 8 13 13 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 114.3539 130.6349 112.809 127.4561 117.0154 115.5033 127.019 117.1512 115.7454 122.5097 116.6968 120.7672 114.6662 130.1449 115.1883 114.7745 129.9781 115.2101 130.1652 113.8512 115.9166 130.2964 113.5565 116.1186 116.9956 125.7168 117.1287 121.7097 118.4737 119.8143 121.1066 120.5595 118.2929 120.2082 119.6675 120.1231 120.7309 119.2732 119.9918 119.0798 120.4992 120.4124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 4 4 5 5 8 8 14 14 3 3 14 14 2 2 15 15 1 1 12 12 1 1 10 10 3 3 7 7 2 2 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 4 4 16 16 16 16 3 3 3 3 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 10 12 10 12 17 18 17 18 6 15 6 15 9 12 9 12 7 10 7 10 6 11 6 11 8 13 8 13 4 11 4 11 4 13 4 13 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 -176.3426 1.8015 22.0023 -159.8536 178.1423 2.8749 16.2651 -159.0023 1.3363 177.8335 -176.7431 -0.2459 -171.9855 10.3705 6.1187 -171.5252 167.7008 -12.0118 -8.839 171.4484 -161.1698 21.974 20.7599 -156.0963 161.4992 -16.4503 -20.3222 161.7282 -1.2028 175.6004 179.0859 -4.111 1.0377 178.9443 -176.5979 1.3087 -177.6058 2.9462 -1.9224 178.6296 177.095 -0.5361 1.8333 -175.7979 0.5199 -179.8681 179.9607 -0.4273 -0.3563 -179.627 177.3271 -1.9435 1.0265 179.9602 -178.5837 0.35 -1.1085 179.9568 178.1569 -0.7778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 270 A 256 A 434 270 753.3388624094 26 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00721 0.01457 0.01842 0.01870 0.01948 0.02074 0.02093 0.02097 0.02141 0.02161 0.02172 0.02183 0.02190 0.02200 0.02223 0.02230 0.02241 0.02327 0.02476 0.02518 0.02598 0.03304 0.15398 0.15864 0.15976 0.15983 0.15988 0.15996 0.15998 0.15999 0.16006 0.16016 0.16051 0.16351 0.21062 0.21801 0.21869 0.21933 0.22014 0.22799 0.23097 0.23366 0.24004 0.31214 0.34722 0.34760 0.34793 0.34802 0.34817 0.34826 0.34944 0.34960 0.34998 0.35135 0.35189 0.35564 0.36954 0.37078 0.39162 0.39563 0.40205 0.42251 0.43020 0.44189 0.46152 0.46632 0.47873 0.51554 0.52424 0.53568 0.54497 -4.97958045e-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 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 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 2.57977 2.06297 2.75555 2.55493 2.72456 2.05984 2.72532 2.05975 2.75919 2.75710 2.06113 2.55549 2.06042 2.55532 2.05926 2.06292 2.65633 2.65640 2.62064 2.05850 2.62449 2.05528 2.63085 2.05730 2.62890 2.05749 2.05654 2.02424 2.26362 1.99519 2.22407 2.04384 2.01469 2.21977 2.04499 2.01718 2.13027 2.04779 2.09900 2.00142 2.26487 2.01689 2.00322 2.26187 2.01769 2.27605 1.99075 2.01616 2.27953 1.98330 2.01962 2.07166 2.16092 2.04944 2.11972 2.07401 2.08940 2.11291 2.08647 2.08309 2.09808 2.08965 2.09545 2.10365 2.08548 2.09396 2.08193 2.10086 2.10029 -2.96016 0.06296 0.16228 -3.09779 -2.63382 0.56106 0.48887 -2.59943 0.01462 3.09992 -3.08825 -0.00295 -2.96681 0.20712 0.13661 -2.97265 2.91099 -0.23468 -0.17508 2.96243 -2.89724 0.26881 0.36623 -2.75091 2.88438 -0.21367 -0.37346 2.81167 0.00374 3.12059 3.14123 -0.02511 0.01566 3.11298 -3.09338 0.00394 -3.12890 0.02375 -0.03719 3.11546 3.12230 0.02169 0.03337 -3.06724 0.01494 -3.12965 -3.13780 0.00080 -0.00746 -3.13424 3.09323 -0.03355 0.01225 3.13841 -3.12634 -0.00018 -0.01593 3.14109 3.11078 -0.01539 0.00002 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 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00003 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00003 0.00000 -0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00000 -0.00006 0.00003 -0.00003 0.00003 0.00004 0.00001 0.00002 0.00011 0.00014 0.00013 0.00016 -0.00008 -0.00015 -0.00009 -0.00016 0.00004 0.00004 -0.00001 -0.00000 0.00001 -0.00009 0.00005 -0.00005 0.00010 0.00010 0.00003 0.00003 -0.00016 -0.00006 -0.00013 -0.00003 -0.00008 -0.00007 -0.00002 -0.00002 0.00007 0.00010 0.00002 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00016 0.00001 -0.00013 -0.00006 0.00002 -0.00003 0.00005 -0.00003 0.00000 -0.00007 -0.00003 -0.00001 0.00010 0.00002 0.00014 -0.00006 -0.00007 -0.00010 -0.00011 -0.00013 -0.00004 0.00002 0.00011 0.00009 0.00015 -0.00004 0.00002 0.00007 -0.00002 0.00006 -0.00003 -0.00004 -0.00010 0.00008 0.00002 0.00006 0.00004 -0.00002 -0.00004 -0.00004 -0.00008 0.00004 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00002 -0.00000 0.00004 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00005 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00004 -0.00000 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00002 0.00002 -0.00005 -0.00015 0.00001 -0.00009 -0.00007 -0.00004 -0.00000 0.00002 -0.00000 0.00004 -0.00006 -0.00001 0.00009 0.00024 0.00015 0.00030 -0.00014 -0.00022 -0.00019 -0.00027 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00007 0.00001 -0.00003 0.00017 0.00008 0.00009 -0.00000 -0.00020 -0.00016 -0.00005 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 2.57982 2.06297 2.75554 2.55492 2.72457 2.05984 2.72533 2.05975 2.75918 2.75710 2.06113 2.55549 2.06043 2.55532 2.05926 2.06292 2.65638 2.65635 2.62060 2.05850 2.62453 2.05529 2.63088 2.05730 2.62886 2.05749 2.05654 2.02423 2.26358 1.99523 2.22406 2.04387 2.01468 2.21974 2.04502 2.01719 2.13027 2.04780 2.09899 2.00143 2.26486 2.01689 2.00322 2.26188 2.01768 2.27606 1.99074 2.01615 2.27951 1.98332 2.01963 2.07163 2.16096 2.04943 2.11972 2.07398 2.08943 2.11291 2.08648 2.08308 2.09808 2.08966 2.09544 2.10365 2.08545 2.09399 2.08193 2.10084 2.10031 -2.96021 0.06281 0.16229 -3.09788 -2.63389 0.56102 0.48887 -2.59941 0.01461 3.09996 -3.08831 -0.00296 -2.96672 0.20736 0.13676 -2.97235 2.91085 -0.23490 -0.17527 2.96216 -2.89733 0.26881 0.36624 -2.75080 2.88449 -0.21361 -0.37345 2.81164 0.00391 3.12067 3.14131 -0.02512 0.01546 3.11282 -3.09343 0.00393 -3.12892 0.02371 -0.03723 3.11540 3.12233 0.02171 0.03342 -3.06720 0.01493 -3.12965 -3.13780 0.00081 -0.00748 -3.13426 3.09322 -0.03356 0.01229 3.13845 -3.12630 -0.00015 -0.01596 3.14106 3.11075 -0.01542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000497 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.126809e-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 1 1 1 2 2 2 3 3 4 4 6 6 8 8 10 12 16 16 17 17 18 18 19 19 21 21 23 4 5 16 3 8 14 6 15 10 12 7 10 9 12 11 13 17 18 19 20 21 22 23 24 23 25 26 1.3652 1.0917 1.4582 1.352 1.4418 1.09 1.4422 1.09 1.4601 1.459 1.0907 1.3523 1.0903 1.3522 1.0897 1.0916 1.4057 1.4057 1.3868 1.0893 1.3888 1.0876 1.3922 1.0887 1.3912 1.0888 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 8 2 2 6 1 1 10 3 3 7 2 2 9 4 4 6 4 4 8 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 5 16 16 8 14 14 6 15 15 10 12 12 7 10 10 9 12 12 6 11 11 8 13 13 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 115.9803 129.6957 114.316 127.4299 117.1033 115.4331 127.1832 117.1696 115.5759 122.0554 117.3299 120.264 114.6729 129.7673 115.5594 114.7762 129.5954 115.6051 130.4079 114.0615 115.5174 130.6072 113.6349 115.716 118.6974 123.8117 117.424 121.4509 118.8323 119.7138 121.0609 119.5458 119.3522 120.211 119.7282 120.0606 120.5301 119.4894 119.9751 119.286 120.3705 120.3375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 5 5 8 8 14 14 3 3 14 14 2 2 15 15 1 1 12 12 1 1 10 10 3 3 7 7 2 2 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 4 4 16 16 16 16 3 3 3 3 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 10 12 10 12 17 18 17 18 6 15 6 15 9 12 9 12 7 10 7 10 6 11 6 11 8 13 8 13 4 11 4 11 4 13 4 13 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 -169.6045 3.6073 9.2979 -177.4904 -150.9068 32.1466 28.0104 -148.9362 0.8375 177.6121 -176.9436 -0.1689 -169.9857 11.8669 7.827 -170.3204 166.7875 -13.4461 -10.0314 169.735 -165.9997 15.4016 20.9833 -157.6153 165.2629 -12.2427 -21.3976 161.0968 0.2143 178.7964 179.979 -1.4389 0.897 178.3606 -177.2377 0.2259 -179.2727 1.3606 -2.1306 178.5026 178.8945 1.2425 1.9119 -175.7401 0.8558 -179.3157 -179.7829 0.0456 -0.4275 -179.5788 177.229 -1.9223 0.7017 179.8175 -179.1262 -0.0104 -0.9128 179.9711 178.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:2,3,23,8,6,19,21,12,10,17,18,1,4,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26C3C3C3C3HC3HC3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s1;s1;s3;s6;s2;s8;s4s6;s10;s4s8;s12;s2;s3;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.0316893 0.3438053 0.3015010 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 6 6 6 6 1 6 1 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.013316553 0.021923968 0.003397719 -0.002681525 0.001130332 0.004475118 0.000540563 0.003748925 -0.004160426 -0.005187759 -0.022590796 -0.008646580 0.003588596 -0.001659540 0.001217046 -0.000100405 -0.005010269 0.003095314 0.000482585 0.000224375 0.000277175 0.002519217 -0.002884973 -0.004151304 0.000165909 0.000210940 0.000079442 0.003514331 0.002211032 0.000593852 -0.001150311 0.000162758 0.000971866 0.003548684 0.001011762 0.003947428 -0.000170885 0.000311696 -0.001442235 -0.000056269 -0.000047652 0.000034797 -0.000013371 -0.000093887 -0.000064590 0.008905170 0.004739532 -0.001578625 0.000231291 -0.001903328 0.002711770 -0.001928931 -0.000950169 0.001848771 0.000400254 -0.000307925 -0.000822796 0.000832344 -0.000545128 -0.001512930 0.000556487 0.000468454 -0.000236712 -0.000231428 0.000404915 -0.000084712 -0.000739971 -0.000521720 -0.000149799 0.000133713 -0.000022220 0.000226074 0.000022443 -0.000035192 0.000045383 0.000135822 0.000024110 -0.000071045 0.022590796 0.004538235 7 -540.987121775 PT3386.100S 2021-12-31T09:10:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C H C H C H C H C H H H C C C C H C H C H H H -0.016682 0.017157 0.011488 0.006021 -0.023369 -0.004715 0.001919 -0.010821 0.000331 0.010085 0.015371 0.028586 -0.000651 0.001288 0.000456 0.048949 -0.022107 -0.019968 0.022687 -0.023141 0.011869 -0.024807 0.009741 -0.012854 -0.014621 -0.012212 -0.00000 -10.32411 -10.32349 -10.32160 -10.32054 -10.31951 -10.31923 -10.31800 -10.31605 -10.30767 -10.30744 -10.30659 -10.30632 -10.30601 -10.30295 -0.87946 -0.86448 -0.81717 -0.79400 -0.77164 -0.75895 -0.71520 -0.66717 -0.64619 -0.61698 -0.59208 -0.55073 -0.54461 -0.53495 -0.50747 -0.47687 -0.46931 -0.46468 -0.44562 -0.43349 -0.42856 -0.42398 -0.39387 -0.39281 -0.38920 -0.37013 -0.36102 -0.35229 -0.34728 -0.32492 -0.30369 -0.27365 -0.26732 -0.19732 -0.06024 -0.04363 0.00268 0.02962 0.06285 0.07801 0.08397 0.10547 0.11146 0.11806 0.12386 0.13375 0.13729 0.15726 0.16227 0.16475 0.17412 0.18665 0.20798 0.23776 0.26031 0.28897 0.30464 0.30981 0.31717 0.33328 0.33681 0.34253 0.34917 0.36654 0.36966 0.37315 0.39579 0.41581 0.42587 0.43132 0.43853 0.44178 0.45642 0.46900 0.47916 0.48600 0.49318 0.49609 0.50449 0.51417 0.51859 0.52190 0.53660 0.55136 0.56407 0.56661 0.57708 0.58913 0.60494 0.61552 0.63137 0.64318 0.64918 0.65441 0.65988 0.66297 0.67096 0.67724 0.68156 0.69573 0.69721 0.70313 0.70644 0.71657 0.71801 0.72190 0.73957 0.74346 0.74523 0.76332 0.77072 0.78387 0.79941 0.81246 0.81649 0.83467 0.84164 0.86399 0.87721 0.88756 0.92912 0.95923 0.96686 0.97556 1.00528 1.02741 1.09151 1.12332 1.15553 1.18291 1.18930 1.20994 1.22193 1.23491 1.24399 1.25337 1.26850 1.28342 1.28447 1.29924 1.31047 1.33321 1.33960 1.35320 1.38539 1.41875 1.44267 1.50354 1.53836 1.61960 1.63952 1.66314 1.67089 1.67945 1.68657 1.69940 1.71539 1.72516 1.73093 1.73186 1.74491 1.75121 1.75868 1.76697 1.78460 1.78958 1.80061 1.81447 1.82445 1.83686 1.84769 1.85588 1.87007 1.88367 1.89360 1.90398 1.94715 1.95295 1.95966 1.97237 1.98647 1.99330 1.99963 2.00647 2.02472 2.03934 2.06564 2.06714 2.08154 2.08458 2.10208 2.11605 2.12327 2.14239 2.15566 2.16784 2.17457 2.18507 2.24769 2.27312 2.29038 2.30211 2.31285 2.32928 2.34195 2.35227 2.37456 2.39917 2.40275 2.44016 2.44722 2.47182 2.49502 2.54040 2.56552 2.57898 2.62120 2.63583 2.64566 2.69940 2.71485 2.73783 2.74132 2.74805 2.76034 2.78400 2.82392 2.86249 2.86937 2.87812 2.88623 2.93009 2.95607 2.98599 3.03023 3.09940 3.13514 3.24430 3.33975 3.41753 3.48018 3.63305 1-A. 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 C C C C H C H C H C H C H H H C C C C H C H C H H H -0.034552 0.011596 0.012114 0.039592 -0.017931 -0.006004 -0.000444 -0.005645 -0.000175 -0.004013 0.012853 0.014352 -0.004708 -0.000002 -0.000228 0.034688 -0.009479 -0.012018 0.018134 -0.023476 0.010531 -0.010978 0.010413 -0.011613 -0.012054 -0.010951 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8350 0.1945 0.0864 0.8617 -72.0116 -73.7803 -87.2173 0.0599 -1.9993 -0.3087 5.6581 3.8894 -9.5475 0.0599 -1.9993 -0.3087 10.0689 -0.1910 0.4837 3.8651 3.1064 -2.3129 -0.1916 2.0644 0.6503 8.5319 -3677.4070 -695.0636 -163.5633 -7.5190 -72.0380 2.1479 0.2281 -1.8963 -0.2382 -729.9528 -757.1964 -154.7795 -12.6073 3.0725 1.4557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -540.9871218 7.287E-9 8.924E-6 -4.3437293,4.1750307,0.1686986,1.3980958,-4.4693952,0.6266538 C01 [X(C14H12)] 0.094127 0.3166462 0.0761855 0.000004260 -0.000020889 -0.000014609 -0.000005962 0.000003476 0.000009319 -0.000001573 0.000002116 0.000006276 0.000001017 0.000020732 0.000015327 -0.000005196 0.000008675 -0.000004151 0.000006404 -0.000005497 0.000005375 0.000004668 -0.000006206 0.000004611 0.000000097 -0.000001579 0.000009507 -0.000006503 0.000006748 0.000004244 -0.000006822 0.000000101 -0.000005716 0.000001985 -0.000003622 0.000000008 -0.000007600 0.000005725 -0.000003244 -0.000007547 0.000007615 -0.000001073 -0.000008475 0.000001991 0.000005733 -0.000004345 -0.000004007 0.000008763 -0.000014665 0.000014865 0.000017404 0.000001115 -0.000020403 -0.000006758 0.000017633 0.000003492 -0.000015440 0.000015613 0.000008512 -0.000018789 -0.000000695 0.000007513 -0.000007818 0.000001946 -0.000025576 -0.000000688 0.000001272 -0.000002516 0.000003123 -0.000004978 0.000008242 0.000005195 0.000002999 0.000000265 -0.000009685 0.000006479 -0.000003960 -0.000000340 0.000008872 -0.000005810 -0.000006572 168.14979999999997 AuxInfo=1/0/N:2,3,23,8,6,19,21,12,10,17,18,1,4,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26C3C3C3C3HC3HC3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s1;s1;s3;s6;s2;s8;s4s6;s10;s4s8;s12;s2;s3;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-88 CROIX93 12 shift P from cyclohept ES64L-G16RevA.03 72 C1[X(C14H12)] RPW6B95 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:2,3,23,8,6,19,21,12,10,17,18,1,4,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26C3C3C3C3HC3HC3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s1;s1;s3;s6;s2;s8;s4s6;s10;s4s8;s12;s2;s3;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 12 shift P from cyclohept 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 1 1 1 2 2 2 3 3 4 4 6 6 8 8 10 12 16 16 17 17 18 18 19 19 21 21 23 4 5 16 3 8 14 6 15 10 12 7 10 9 12 11 13 17 18 19 20 21 22 23 24 23 25 26 1.3652 1.0917 1.4582 1.352 1.4418 1.09 1.4422 1.09 1.4601 1.459 1.0907 1.3523 1.0903 1.3522 1.0897 1.0916 1.4057 1.4057 1.3868 1.0893 1.3888 1.0876 1.3922 1.0887 1.3912 1.0888 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 3 3 8 2 2 6 1 1 10 3 3 7 2 2 9 4 4 6 4 4 8 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 5 16 16 8 14 14 6 15 15 10 12 12 7 10 10 9 12 12 6 11 11 8 13 13 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 115.9803 129.6957 114.316 127.4299 117.1033 115.4331 127.1832 117.1696 115.5759 122.0554 117.3299 120.264 114.6729 129.7673 115.5594 114.7762 129.5954 115.6051 130.4079 114.0615 115.5174 130.6072 113.6349 115.716 118.6974 123.8117 117.424 121.4509 118.8323 119.7138 121.0609 119.5458 119.3522 120.211 119.7282 120.0606 120.5301 119.4894 119.9751 119.286 120.3705 120.3375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 16 16 4 4 5 5 8 8 14 14 3 3 14 14 2 2 15 15 1 1 12 12 1 1 10 10 3 3 7 7 2 2 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 4 4 16 16 16 16 3 3 3 3 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 10 12 10 12 17 18 17 18 6 15 6 15 9 12 9 12 7 10 7 10 6 11 6 11 8 13 8 13 4 11 4 11 4 13 4 13 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 -169.6045 3.6073 9.2979 -177.4904 -150.9068 32.1466 28.0104 -148.9362 0.8375 177.6121 -176.9436 -0.1689 -169.9857 11.8669 7.827 -170.3204 166.7875 -13.4461 -10.0314 169.735 -165.9997 15.4016 20.9833 -157.6153 165.2629 -12.2427 -21.3976 161.0968 0.2143 178.7964 179.979 -1.4389 0.897 178.3606 -177.2377 0.2259 -179.2727 1.3606 -2.1306 178.5026 178.8945 1.2425 1.9119 -175.7401 0.8558 -179.3157 -179.7829 0.0456 -0.4275 -179.5788 177.229 -1.9223 0.7017 179.8175 -179.1262 -0.0104 -0.9128 179.9711 178.2343 -0.8818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00236 0.00721 0.01044 0.01319 0.01582 0.01618 0.01807 0.01863 0.01968 0.02226 0.02297 0.02356 0.02428 0.02509 0.02542 0.02599 0.02673 0.02713 0.02846 0.02911 0.02999 0.03039 0.03340 0.10762 0.11243 0.11655 0.11818 0.11886 0.12086 0.12129 0.12483 0.12571 0.12841 0.13043 0.13295 0.14920 0.16047 0.16713 0.17253 0.17545 0.18904 0.18924 0.19499 0.19765 0.28988 0.31076 0.33020 0.34224 0.34763 0.35621 0.35878 0.35954 0.36149 0.36197 0.36356 0.36370 0.36419 0.36576 0.36599 0.36669 0.36826 0.37906 0.39287 0.43193 0.44608 0.48299 0.48921 0.52852 0.54264 0.56763 0.58699 0.59483 Angle between quadratic step and forces= 68.32 degrees. 1 2 0.00011410 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.57977 2.06297 2.75555 2.55493 2.72456 2.05984 2.72532 2.05975 2.75919 2.75710 2.06113 2.55549 2.06042 2.55532 2.05926 2.06292 2.65633 2.65640 2.62064 2.05850 2.62449 2.05528 2.63085 2.05730 2.62890 2.05749 2.05654 2.02424 2.26362 1.99519 2.22407 2.04384 2.01469 2.21977 2.04499 2.01718 2.13027 2.04779 2.09900 2.00142 2.26487 2.01689 2.00322 2.26187 2.01769 2.27605 1.99075 2.01616 2.27953 1.98330 2.01962 2.07166 2.16092 2.04944 2.11972 2.07401 2.08940 2.11291 2.08647 2.08309 2.09808 2.08965 2.09545 2.10365 2.08548 2.09396 2.08193 2.10086 2.10029 -2.96016 0.06296 0.16228 -3.09779 -2.63382 0.56106 0.48887 -2.59943 0.01462 3.09992 -3.08825 -0.00295 -2.96681 0.20712 0.13661 -2.97265 2.91099 -0.23468 -0.17508 2.96243 -2.89724 0.26881 0.36623 -2.75091 2.88438 -0.21367 -0.37346 2.81167 0.00374 3.12059 3.14123 -0.02511 0.01566 3.11298 -3.09338 0.00394 -3.12890 0.02375 -0.03719 3.11546 3.12230 0.02169 0.03337 -3.06724 0.01494 -3.12965 -3.13780 0.00080 -0.00746 -3.13424 3.09323 -0.03355 0.01225 3.13841 -3.12634 -0.00018 -0.01593 3.14109 3.11078 -0.01539 0.00002 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 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00004 -0.00000 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00004 0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00012 0.00005 -0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00005 -0.00006 -0.00001 0.00015 0.00029 0.00021 0.00035 -0.00018 -0.00028 -0.00023 -0.00033 -0.00006 0.00003 0.00003 0.00012 0.00007 0.00001 -0.00001 -0.00008 0.00021 0.00013 0.00010 0.00002 -0.00023 -0.00017 -0.00009 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00004 -0.00000 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00004 0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00012 0.00005 -0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00005 -0.00006 -0.00001 0.00015 0.00029 0.00021 0.00035 -0.00018 -0.00028 -0.00023 -0.00033 -0.00006 0.00003 0.00003 0.00012 0.00007 0.00001 -0.00001 -0.00008 0.00021 0.00013 0.00010 0.00002 -0.00023 -0.00017 -0.00009 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 2.57981 2.06297 2.75555 2.55492 2.72457 2.05984 2.72533 2.05975 2.75918 2.75710 2.06113 2.55549 2.06042 2.55532 2.05926 2.06292 2.65638 2.65635 2.62060 2.05850 2.62453 2.05528 2.63089 2.05730 2.62886 2.05749 2.05654 2.02424 2.26357 1.99524 2.22406 2.04387 2.01468 2.21973 2.04502 2.01719 2.13027 2.04780 2.09899 2.00143 2.26486 2.01689 2.00322 2.26187 2.01769 2.27605 1.99075 2.01616 2.27950 1.98332 2.01963 2.07163 2.16095 2.04944 2.11972 2.07398 2.08944 2.11291 2.08648 2.08307 2.09808 2.08967 2.09543 2.10365 2.08545 2.09400 2.08193 2.10084 2.10031 -2.96019 0.06284 0.16233 -3.09783 -2.63388 0.56101 0.48890 -2.59940 0.01462 3.09997 -3.08831 -0.00296 -2.96666 0.20741 0.13681 -2.97230 2.91082 -0.23496 -0.17531 2.96210 -2.89730 0.26884 0.36626 -2.75079 2.88445 -0.21367 -0.37347 2.81159 0.00395 3.12071 3.14133 -0.02510 0.01542 3.11281 -3.09347 0.00392 -3.12891 0.02372 -0.03721 3.11543 3.12232 0.02170 0.03340 -3.06723 0.01493 -3.12965 -3.13780 0.00080 -0.00747 -3.13426 3.09323 -0.03355 0.01227 3.13844 -3.12632 -0.00015 -0.01595 3.14107 3.11076 -0.01541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000628 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.352278e-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 1 1 1 2 2 2 3 3 4 4 6 6 8 8 10 12 16 16 17 17 18 18 19 19 21 21 23 4 5 16 3 8 14 6 15 10 12 7 10 9 12 11 13 17 18 19 20 21 22 23 24 23 25 26 1.3652 1.0917 1.4582 1.352 1.4418 1.09 1.4422 1.09 1.4601 1.459 1.0907 1.3523 1.0903 1.3522 1.0897 1.0916 1.4057 1.4057 1.3868 1.0893 1.3888 1.0876 1.3922 1.0887 1.3912 1.0888 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 8 2 2 6 1 1 10 3 3 7 2 2 9 4 4 6 4 4 8 1 1 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 5 16 16 8 14 14 6 15 15 10 12 12 7 10 10 9 12 12 6 11 11 8 13 13 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 115.9803 129.6957 114.316 127.4299 117.1033 115.4331 127.1832 117.1696 115.5759 122.0554 117.3299 120.264 114.6729 129.7673 115.5594 114.7762 129.5954 115.6051 130.4079 114.0615 115.5174 130.6072 113.6349 115.716 118.6974 123.8117 117.424 121.4509 118.8323 119.7138 121.0609 119.5458 119.3522 120.211 119.7282 120.0606 120.5301 119.4894 119.9751 119.286 120.3705 120.3375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 5 5 8 8 14 14 3 3 14 14 2 2 15 15 1 1 12 12 1 1 10 10 3 3 7 7 2 2 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 4 4 16 16 16 16 3 3 3 3 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 10 12 10 12 17 18 17 18 6 15 6 15 9 12 9 12 7 10 7 10 6 11 6 11 8 13 8 13 4 11 4 11 4 13 4 13 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 -169.6045 3.6073 9.2979 -177.4904 -150.9068 32.1466 28.0104 -148.9362 0.8375 177.6121 -176.9436 -0.1689 -169.9857 11.8669 7.827 -170.3204 166.7875 -13.4461 -10.0314 169.735 -165.9997 15.4016 20.9833 -157.6153 165.2629 -12.2427 -21.3976 161.0968 0.2143 178.7964 179.979 -1.4389 0.897 178.3606 -177.2377 0.2259 -179.2727 1.3606 -2.1306 178.5026 178.8945 1.2425 1.9119 -175.7401 0.8558 -179.3157 -179.7829 0.0456 -0.4275 -179.5788 177.229 -1.9223 0.7017 179.8175 -179.1262 -0.0104 -0.9128 179.9711 178.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 270 A 256 A 256 434 270 48 48 754.6688589951 26 26 26 1.00e+00 60 F 0.000000 4.540200 0.000000 4.557439 1.352009 0.000000 1.365154 3.220818 3.221308 0.000000 1.091676 4.960705 5.239500 2.088323 0.000000 3.752628 2.502925 1.442178 2.553525 4.632871 0.000000 4.530262 3.404447 2.140739 3.472980 5.495356 1.090705 0.000000 3.705300 1.441777 2.505230 2.554476 3.866790 3.099958 4.156577 0.000000 4.460105 2.141289 3.409817 3.472622 4.387009 4.161249 5.196139 1.090328 0.000000 2.472115 3.134353 2.530549 1.460103 3.426215 1.352308 2.071501 3.112717 4.180445 0.000000 2.649573 4.195755 3.450612 2.148676 3.702968 2.070229 2.292455 4.168420 5.217036 1.089714 0.000000 2.412716 2.528324 3.133170 1.458996 2.533852 3.108452 4.172779 1.352219 2.071631 2.531370 3.444552 0.000000 2.543223 3.452560 4.200937 2.144161 2.182253 4.172543 5.218397 2.073940 2.297104 3.450662 4.225980 1.091648 0.000000 5.567546 1.090019 2.087800 4.276999 5.906088 3.447886 4.218981 2.148652 2.370663 4.208480 5.258330 3.429211 4.214514 0.000000 5.591987 2.088487 1.089971 4.277618 6.310087 2.150614 2.374322 3.449758 4.223694 3.431357 4.214211 4.207281 5.263083 2.346328 0.000000 1.458173 5.715513 5.469195 2.555932 2.151505 4.397393 4.911099 5.064850 5.885266 3.079538 2.729778 3.826718 3.993236 6.772159 6.409585 0.000000 2.463870 6.949730 6.780919 3.730654 2.648451 5.700216 6.177900 6.149951 6.859444 4.358232 3.912023 4.831960 4.740514 8.000899 7.745368 1.405672 0.000000 2.526562 5.970739 5.450987 3.174372 3.402948 4.259826 4.532925 5.633099 6.572480 3.139771 2.564953 4.578378 4.991717 7.013140 6.236002 1.405704 2.402511 0.000000 3.750664 8.132344 7.820766 4.946491 4.015623 6.628199 6.938299 7.438953 8.196461 5.337131 4.690109 6.148532 6.116100 9.196901 8.715313 2.435839 1.386783 2.777800 0.000000 2.651280 7.107977 7.118842 3.939633 2.419590 6.156562 6.741703 6.130424 6.701055 4.807321 4.512168 4.779646 4.458063 8.125661 8.141890 2.153919 1.089314 3.390617 2.146468 0.000000 3.791037 7.314651 6.702037 4.541796 4.547367 5.440943 5.526561 7.018512 7.958623 4.399779 3.644254 5.951699 6.312824 8.353115 7.408079 2.432976 2.770583 1.388822 2.401724 3.859863 0.000000 2.766304 5.305533 4.675713 2.964686 3.747831 3.537837 3.776207 5.185490 6.181168 2.642535 2.231092 4.327947 4.936246 6.306105 5.372704 2.160257 3.392902 1.087608 3.864393 4.295473 2.143020 0.000000 4.277783 8.298424 7.792801 5.283060 4.801866 6.523355 6.661097 7.822626 8.688351 5.359968 4.584999 6.630412 6.799298 9.359940 8.572790 2.820805 2.409212 2.413933 1.392185 3.394316 1.391153 3.393161 0.000000 4.609733 9.068595 8.813275 5.854932 4.696630 7.631633 7.948453 8.290435 8.983515 6.323216 5.679439 6.968051 6.814286 10.129256 9.730162 3.416862 2.146092 3.866439 1.088674 2.466578 3.391221 4.952888 2.154484 0.000000 4.668992 7.726191 6.976975 5.238047 5.494653 5.716845 5.638612 7.608417 8.593711 4.869486 4.090064 6.656857 7.128369 8.727043 7.553427 3.413694 3.859163 2.145455 3.390793 4.948384 1.088777 2.458111 2.152732 4.294277 0.000000 5.365966 9.331047 8.766385 6.356597 5.867608 7.466120 7.510498 8.896767 9.772349 6.355483 5.522014 7.715192 7.884852 10.390081 9.498642 3.909075 3.396918 3.400533 2.157439 4.293837 2.156161 4.289938 1.088276 2.487742 2.484858 0.000000 C14H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:2,3,23,8,6,19,21,12,10,17,18,1,4,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26C3C3C3C3HC3HC3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s1;s1;s3;s6;s2;s8;s4s6;s10;s4s8;s12;s2;s3;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0316893 0.3438053 0.3015010 1 -540.987121775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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=551053467. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 4.98D+02 1.91D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 6.77D+01 1.87D+00. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 1.22D+00 1.81D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 5.57D-03 7.28D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 1.13D-05 3.46D-04. 77 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 1.87D-08 1.15D-05. 19 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 2.62D-11 3.76D-07. 3 vectors produced by pass 7 Test12= 1.23D-14 1.23D-09 XBig12= 3.16D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 81 vectors. Isotropic polarizability for W= 0.000000 172.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2402.300S 2021-12-31T09:15:33.000 -10.32411 -10.32349 -10.32160 -10.32054 -10.31951 -10.31923 -10.31800 -10.31605 -10.30767 -10.30744 -10.30659 -10.30632 -10.30601 -10.30295 -0.87946 -0.86448 -0.81717 -0.79400 -0.77164 -0.75895 -0.71520 -0.66717 -0.64619 -0.61698 -0.59208 -0.55073 -0.54461 -0.53495 -0.50747 -0.47687 -0.46931 -0.46468 -0.44562 -0.43349 -0.42856 -0.42398 -0.39387 -0.39281 -0.38920 -0.37013 -0.36102 -0.35229 -0.34728 -0.32492 -0.30369 -0.27365 -0.26732 -0.19732 -0.06024 -0.04363 0.00268 0.02962 0.06285 0.07801 0.08397 0.10547 0.11146 0.11806 0.12386 0.13375 0.13729 0.15726 0.16227 0.16475 0.17412 0.18665 0.20798 0.23776 0.26031 0.28897 0.30464 0.30981 0.31717 0.33328 0.33681 0.34253 0.34917 0.36654 0.36966 0.37315 0.39579 0.41581 0.42587 0.43132 0.43853 0.44178 0.45642 0.46900 0.47916 0.48600 0.49318 0.49609 0.50449 0.51417 0.51859 0.52190 0.53660 0.55136 0.56407 0.56661 0.57708 0.58913 0.60494 0.61552 0.63137 0.64318 0.64918 0.65441 0.65988 0.66297 0.67096 0.67724 0.68156 0.69573 0.69721 0.70313 0.70644 0.71657 0.71801 0.72190 0.73957 0.74346 0.74523 0.76332 0.77072 0.78387 0.79941 0.81246 0.81649 0.83467 0.84164 0.86399 0.87721 0.88756 0.92912 0.95923 0.96686 0.97556 1.00528 1.02741 1.09151 1.12332 1.15553 1.18291 1.18930 1.20994 1.22193 1.23491 1.24399 1.25337 1.26850 1.28342 1.28447 1.29924 1.31047 1.33321 1.33960 1.35320 1.38539 1.41875 1.44267 1.50354 1.53836 1.61960 1.63952 1.66314 1.67089 1.67945 1.68657 1.69940 1.71539 1.72516 1.73093 1.73186 1.74491 1.75121 1.75868 1.76697 1.78460 1.78958 1.80061 1.81447 1.82445 1.83686 1.84769 1.85588 1.87007 1.88367 1.89360 1.90398 1.94715 1.95295 1.95966 1.97237 1.98647 1.99330 1.99963 2.00647 2.02472 2.03934 2.06564 2.06714 2.08154 2.08458 2.10208 2.11605 2.12327 2.14239 2.15566 2.16784 2.17457 2.18507 2.24769 2.27312 2.29038 2.30211 2.31285 2.32928 2.34195 2.35227 2.37456 2.39917 2.40275 2.44016 2.44722 2.47182 2.49502 2.54040 2.56552 2.57898 2.62120 2.63583 2.64566 2.69940 2.71485 2.73783 2.74132 2.74805 2.76034 2.78400 2.82392 2.86249 2.86937 2.87812 2.88623 2.93009 2.95607 2.98599 3.03023 3.09940 3.13514 3.24430 3.33975 3.41753 3.48018 3.63305 1-A. 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 C C C C H C H C H C H C H H H C C C C H C H C H H H -0.034551 0.011596 0.012114 0.039591 -0.017931 -0.006004 -0.000444 -0.005646 -0.000175 -0.004013 0.012853 0.014352 -0.004708 -0.000002 -0.000228 0.034688 -0.009479 -0.012018 0.018134 -0.023476 0.010530 -0.010978 0.010413 -0.011613 -0.012054 -0.010951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 10 12 16 17 18 19 21 23 C C C C C C C C C C C C C C -0.052482 0.011594 0.011886 0.039591 -0.006448 -0.005820 0.008840 0.009644 0.034688 -0.032956 -0.022996 0.006521 -0.001524 -0.000538 -0.00000 295.234 8.309 152.098 -7.918 -1.848 70.926 431.448 27.878 253.914 -14.697 -4.284 110.716 -8.6527 -0.0007 0.0005 0.0006 3.3929 8.0344 41.1562 57.4943 85.7787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1476 57.4772 85.7766 146.8850 224.8848 270.6898 297.6740 311.7095 385.0088 424.2922 443.5198 456.1645 520.0123 564.4217 610.4363 623.8339 628.2707 726.2748 751.7946 764.3417 795.9456 818.0724 845.3756 865.8257 873.2856 876.0210 901.7370 907.2716 958.1675 965.0541 1012.2885 1014.9499 1025.8514 1030.8810 1035.0567 1036.0944 1051.8470 1066.7887 1113.6504 1172.1036 1199.1008 1219.6095 1246.5746 1257.1526 1268.7696 1294.9478 1343.7151 1376.9506 1392.9446 1428.1508 1460.2356 1491.9581 1505.9928 1538.0461 1639.2133 1658.9489 1671.1620 1689.1180 1691.2603 1736.3459 3176.9737 3181.6919 3187.8501 3196.5237 3205.2551 3206.6854 3210.2125 3214.2954 3219.2432 3224.0180 3234.3579 3240.4369 3.7923 4.2248 4.3160 3.8449 4.1232 4.9989 4.2932 3.3268 3.1110 3.0440 5.9942 5.9481 2.7847 1.7647 3.0388 5.7782 5.5339 1.7987 2.5589 1.6003 2.2501 1.4823 3.9565 1.6272 1.4981 2.3686 4.4456 1.8327 1.5016 2.5998 2.8487 1.7725 1.3202 1.3661 1.3237 2.1280 1.2971 1.9680 1.4687 1.0708 1.1080 1.5348 1.3369 1.5769 1.0806 1.3432 1.3541 1.5530 3.7050 1.6648 1.6093 2.4187 2.3247 2.5298 7.0770 6.4887 7.2961 7.0073 7.0888 5.5257 1.0878 1.0862 1.0849 1.0875 1.0919 1.0868 1.0933 1.0886 1.0967 1.0938 1.0957 1.0991 0.0038 0.0082 0.0187 0.0489 0.1229 0.2158 0.2241 0.1904 0.2717 0.3229 0.6947 0.7292 0.4437 0.3312 0.6672 1.3249 1.2870 0.5590 0.8521 0.5508 0.8399 0.5845 1.6660 0.7187 0.6731 1.0710 2.1298 0.8888 0.8123 1.4266 1.7199 1.0758 0.8186 0.8553 0.8356 1.3459 0.8455 1.3196 1.0732 0.8667 0.9386 1.3451 1.2240 1.4684 1.0249 1.3271 1.4405 1.7349 4.2355 2.0006 2.0218 3.1721 3.1064 3.5260 11.2040 10.5213 12.0055 11.7794 11.9465 9.8154 6.4689 6.4783 6.4960 6.5468 6.6094 6.5843 6.6383 6.6264 6.6962 6.6985 6.7533 6.7999 0.0480 0.1570 0.5457 1.0419 0.2629 1.1451 0.5425 0.5585 0.4952 0.1936 0.3700 0.5722 1.7972 39.7858 4.0329 6.0950 8.4472 24.7561 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