Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 153 (6D, 7F) 6-31G(d) 24 24 C2[C2(CH),X(C8H8)] C2[C2(CH),X(C8H8)] RBLYP 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BLYP/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3377;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3377;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/BLYP/newTS_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BLYP/6-31G(d 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=402,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=402/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0835 1.3763 1.3763 1.0839 1.4823 1.0839 1.4823 1.0816 1.4849 1.3269 1.0844 1.5588 1.0798 1.5588 1.0816 1.3269 1.4849 1.0798 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.0436 119.0436 121.9127 120.4909 122.2203 117.2177 120.4909 122.2203 117.2177 118.5619 121.9316 119.4954 116.8313 112.3082 89.3602 114.0278 110.3985 111.3317 125.1488 117.1906 117.6366 121.9316 118.5619 119.4954 117.1906 117.6366 125.1488 89.3602 116.8313 112.3082 110.3985 111.3317 114.0278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 16.6845 -160.1622 -163.3155 19.8378 16.6845 -160.1622 -163.3155 19.8378 25.4217 159.9097 -87.2205 -151.5229 -17.0349 95.8349 -87.2205 25.4217 159.9097 95.8349 -151.5229 -17.0349 123.3612 -10.3677 -136.5749 -57.8232 168.448 42.2408 -6.3905 171.783 174.8352 -6.9913 83.2541 -98.4316 -35.2643 143.0499 -162.9693 15.345 83.2541 -35.2643 -162.9693 -98.4316 143.0499 15.345 171.783 -6.3905 -6.9913 174.8352 123.3612 -136.5749 -10.3677 -57.8232 42.2408 168.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 79 74 A B 79 74 A B 288 153 427.5445938185 10 3.24e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.01128 0.01147 0.01272 0.01336 0.01566 0.01571 0.01793 0.01875 0.01995 0.02577 0.03542 0.03789 0.04750 0.04891 0.05915 0.06967 0.09086 0.09704 0.10196 0.10757 0.10988 0.11053 0.11794 0.12097 0.12243 0.15994 0.16039 0.17489 0.18771 0.23506 0.25101 0.27911 0.30106 0.33678 0.35863 0.35912 0.36469 0.36601 0.36673 0.37025 0.37065 0.37506 0.37507 0.43231 0.43787 0.50977 0.60192 D4 D8 D2 D6 D9 1 -0.24813 0.24813 -0.21502 0.21502 0.20735 D16 A15 A28 D3 D7 1 2 0.00007316 0.00000000 0.00000231 0.00000231 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.06937 2.63969 2.63969 2.06841 2.84535 2.06841 2.84535 2.06522 2.84941 2.54754 2.07201 2.98739 2.06156 2.98739 2.06522 2.54754 2.84941 2.06156 2.07201 2.07287 2.07287 2.13744 2.10210 2.13360 2.04699 2.10210 2.13360 2.04699 2.06797 2.13192 2.08273 2.03717 1.95498 1.58776 1.98363 1.92009 1.94201 2.18980 2.04543 2.04796 2.13192 2.06797 2.08273 2.04543 2.04796 2.18980 1.58776 2.03717 1.95498 1.92009 1.94201 1.98363 0.28913 -2.81782 -2.85246 0.32377 0.28913 -2.81782 -2.85246 0.32377 0.48318 2.81271 -1.49015 -2.62481 -0.29527 1.68506 -1.49015 0.48318 2.81271 1.68506 -2.62481 -0.29527 2.14515 -0.17150 -2.36224 -1.03178 2.93476 0.74401 -0.14241 2.99635 3.03587 -0.10856 1.43967 -1.70452 -0.63726 2.50174 -2.85152 0.28747 1.43967 -0.63726 -2.85152 -1.70452 2.50174 0.28747 2.99635 -0.14241 -0.10856 3.03587 2.14515 -2.36224 -0.17150 -1.03178 0.74401 2.93476 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00009 -0.00009 -0.00002 -0.00011 -0.00002 -0.00011 -0.00002 -0.00010 -0.00009 -0.00003 -0.00009 -0.00002 -0.00009 -0.00002 -0.00009 -0.00010 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00005 0.00007 0.00005 0.00007 0.00005 0.00007 0.00005 0.00007 -0.00012 -0.00006 -0.00009 -0.00010 -0.00004 -0.00007 -0.00009 -0.00012 -0.00006 -0.00007 -0.00010 -0.00004 0.00002 -0.00004 -0.00005 0.00006 -0.00000 -0.00001 0.00006 0.00001 0.00003 -0.00002 0.00004 -0.00000 0.00004 0.00000 0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00006 -0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00006 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00009 -0.00009 -0.00002 -0.00011 -0.00002 -0.00011 -0.00002 -0.00010 -0.00010 -0.00003 -0.00008 -0.00002 -0.00008 -0.00002 -0.00010 -0.00010 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00007 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00004 0.00006 0.00004 0.00006 0.00004 0.00006 0.00004 0.00006 -0.00011 -0.00006 -0.00009 -0.00009 -0.00004 -0.00007 -0.00009 -0.00011 -0.00006 -0.00007 -0.00009 -0.00004 0.00003 -0.00003 -0.00004 0.00005 -0.00000 -0.00002 0.00005 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00005 -0.00002 -0.00000 2.06934 2.63961 2.63961 2.06838 2.84523 2.06838 2.84523 2.06520 2.84932 2.54745 2.07199 2.98731 2.06153 2.98731 2.06520 2.54745 2.84932 2.06153 2.07199 2.07288 2.07288 2.13743 2.10211 2.13359 2.04699 2.10211 2.13359 2.04699 2.06797 2.13192 2.08274 2.03719 1.95500 1.58769 1.98364 1.92010 1.94200 2.18980 2.04542 2.04796 2.13192 2.06797 2.08274 2.04542 2.04796 2.18980 1.58769 2.03719 1.95500 1.92010 1.94200 1.98364 0.28917 -2.81775 -2.85242 0.32384 0.28917 -2.81775 -2.85242 0.32384 0.48306 2.81265 -1.49024 -2.62490 -0.29531 1.68499 -1.49024 0.48306 2.81265 1.68499 -2.62490 -0.29531 2.14518 -0.17153 -2.36229 -1.03173 2.93475 0.74399 -0.14236 2.99636 3.03589 -0.10857 1.43970 -1.70453 -0.63722 2.50174 -2.85150 0.28746 1.43970 -0.63722 -2.85150 -1.70453 2.50174 0.28746 2.99636 -0.14236 -0.10857 3.03589 2.14518 -2.36229 -0.17153 -1.03173 0.74399 2.93475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000190 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.826773e-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 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0951 1.3969 1.3969 1.0946 1.5057 1.0946 1.5057 1.0929 1.5078 1.3481 1.0965 1.5809 1.0909 1.5809 1.0929 1.3481 1.5078 1.0909 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 118.7668 118.7668 122.4664 120.4412 122.2465 117.2841 120.4412 122.2465 117.2841 118.4859 122.1503 119.3314 116.7214 112.0119 90.9717 113.6536 110.0128 111.2689 125.4661 117.1944 117.3393 122.1503 118.4859 119.3314 117.1944 117.3393 125.4661 90.9717 116.7214 112.0119 110.0128 111.2689 113.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 16.5659 -161.4491 -163.4341 18.5509 16.5659 -161.4491 -163.4341 18.5509 27.684 161.1566 -85.379 -150.3904 -16.9178 96.5466 -85.379 27.684 161.1566 96.5466 -150.3904 -16.9178 122.908 -9.826 -135.3466 -59.1169 168.1491 42.6285 -8.1595 171.6781 173.9427 -6.2198 82.487 -97.6619 -36.5121 143.3389 -163.3802 16.4709 82.487 -36.5121 -163.3802 -97.6619 143.3389 16.4709 171.6781 -8.1595 -6.2198 173.9427 122.908 -135.3466 -9.826 -59.1169 42.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 0.000000 1.083481 0.000000 1.376321 2.125109 0.000000 1.376321 2.125109 2.406498 0.000000 2.140803 2.467482 3.372069 1.083918 0.000000 2.140803 2.467482 1.083918 3.372069 4.270660 0.000000 2.942078 3.928941 2.527685 2.792067 3.598718 3.455959 0.000000 3.844532 4.740993 3.341939 3.759777 4.451440 4.131549 1.081558 0.000000 2.503433 3.457640 1.482349 2.925379 3.947618 2.200453 1.484870 2.215912 0.000000 2.905834 3.886055 3.055694 2.139069 2.740160 4.122722 1.326936 2.109184 2.430184 0.000000 3.729937 4.598400 4.054400 2.775301 3.008722 5.121286 2.139258 2.522853 3.450112 1.079783 0.000000 3.385539 4.209897 2.143298 3.980431 4.985573 2.407751 2.166135 2.450144 1.084430 3.348373 4.289132 0.000000 2.942078 3.928941 2.792067 2.527685 3.455959 3.598718 2.800796 3.814420 2.465964 2.499644 3.409108 3.353377 0.000000 3.844532 4.740993 3.759777 3.341939 4.131549 4.451440 3.814420 4.783325 3.478948 3.395812 4.166061 4.267831 1.081558 0.000000 2.905834 3.886055 2.139069 3.055694 4.122722 2.740160 2.499644 3.395812 1.558803 2.856671 3.904417 2.199020 1.326936 2.109184 0.000000 2.503433 3.457640 2.925379 1.482349 2.200453 3.947618 2.465964 3.478948 2.776718 1.558803 2.270972 3.836561 1.484870 2.215912 2.430184 0.000000 3.385539 4.209897 3.980431 2.143298 2.407751 4.985573 3.353377 4.267831 3.836561 2.199020 2.468730 4.878554 2.166135 2.450144 3.348373 1.084430 0.000000 3.729937 4.598400 2.775301 4.054400 5.121286 3.008722 3.409108 4.166061 2.270972 3.904417 4.937441 2.468730 2.139258 2.522853 1.079783 3.450112 4.289132 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 2.4006222 2.2761070 2.0366529 -10.15353 -10.15353 -10.13396 -10.13394 -10.12606 -10.12606 -10.11247 -10.11235 -10.11235 -0.99639 -0.90632 -0.88888 -0.86164 -0.76710 -0.75992 -0.71076 -0.66596 -0.63956 -0.62052 -0.59929 -0.59044 -0.57780 -0.57105 -0.52602 -0.51943 -0.50142 -0.49245 -0.48307 -0.44355 -0.41651 -0.37915 -0.29471 -0.21034 -0.16658 -0.15780 -0.11635 -0.06797 -0.06127 -0.04704 -0.03901 -0.02116 -0.00595 -0.00174 -0.00010 0.01735 0.02158 0.04821 0.06587 0.09449 0.09879 0.16553 0.20891 0.21067 0.22251 0.26248 0.28777 0.29225 0.29349 0.31712 0.33097 0.35701 0.35980 0.37208 0.41145 0.42012 0.43053 0.43780 0.45743 0.46481 0.46868 0.48431 0.54917 0.55743 0.60403 0.60674 0.61554 0.62624 0.63293 0.63418 0.63788 0.64455 0.64600 0.66206 0.68435 0.71459 0.71852 0.78016 0.83923 0.85446 0.87471 0.92883 0.95465 0.99654 1.01477 1.04480 1.10520 1.16785 1.18412 1.22579 1.23512 1.28626 1.28887 1.31551 1.38918 1.45321 1.48593 1.52300 1.54276 1.54442 1.59916 1.59994 1.65229 1.66003 1.73708 1.73963 1.79293 1.82018 1.84977 1.88538 1.95578 1.96413 1.96705 1.96784 2.01944 2.05263 2.05789 2.07779 2.14078 2.20836 2.22545 2.25297 2.26737 2.30757 2.35183 2.35976 2.37068 2.43076 2.45459 2.51809 2.52351 2.65472 2.65531 2.83092 2.86669 3.85117 3.94308 3.96118 4.05801 4.09130 4.10428 4.20504 4.30194 4.45190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H -0.015639 0.202423 -0.059384 -0.059384 0.209337 0.209337 0.020919 0.198586 -0.234185 -0.127193 0.203661 0.194868 0.020919 0.198586 -0.127193 -0.234185 0.194868 0.203661 1.00000 0.0000 0.0000 0.6282 0.6282 -41.7292 -35.7854 -41.3719 2.8809 0.0000 0.0000 -2.1004 3.8435 -1.7431 2.8809 0.0000 0.0000 0.0000 0.0000 19.0847 0.0000 0.0000 -12.3956 0.0000 0.0000 -0.7079 5.1005 -275.8661 -330.6612 -323.2375 -14.3496 0.0000 -8.2462 -0.0000 0.0000 -0.0000 -95.7081 -100.5093 -107.2673 -0.0000 0.0000 -1.3032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7767;0,0,2.8718;.3581,1.1709,1.1045;-.3581,-1.1709,1.1045;-.8849,-1.9734,1.6305;.8849,1.9734,1.6305;-1.2279,.7148,-.86;-2.0226,1.3246,-1.2969;.0067,1.4073,-.3404;-1.3009,-.6304,-.8102;-2.1769,-1.2268,-1.0691;.0611,2.4691,-.6082;1.2279,-.7148,-.86;2.0226,-1.3246,-1.2969;1.3009,.6304,-.8102;-.0067,-1.4073,-.3404;-.0611,-2.4691,-.6082;2.1769,1.2268,-1.0691; 0.000000 1.095061 0.000000 1.396865 2.150040 0.000000 1.396865 2.150040 2.448944 0.000000 2.167619 2.493596 3.421742 1.094553 0.000000 2.167619 2.493596 1.094553 3.421742 4.325359 0.000000 2.995128 3.993073 2.565629 2.858615 3.680539 3.499993 0.000000 3.910607 4.819097 3.384996 3.842536 4.554206 4.176605 1.092868 0.000000 2.542200 3.506959 1.505694 2.977921 4.013490 2.230720 1.507845 2.244960 0.000000 2.963396 3.955565 3.108523 2.201584 2.816643 4.184952 1.348101 2.140033 2.466268 0.000000 3.787184 4.666338 4.110942 2.834747 3.084594 5.186828 2.171207 2.566150 3.498180 1.090928 0.000000 3.433409 4.267408 2.169535 4.044652 5.063840 2.436417 2.191449 2.475101 1.096462 3.391577 4.345196 0.000000 2.995128 3.993073 2.858615 2.565629 3.499993 3.680539 2.841579 3.862094 2.502883 2.530665 3.449392 3.400339 0.000000 3.910607 4.819097 3.842536 3.384996 4.176605 4.554206 3.862094 4.835488 3.527297 3.429942 4.206814 4.325993 1.092868 0.000000 2.963396 3.955565 2.201584 3.108523 4.184952 2.816643 2.530665 3.429942 1.580861 2.891156 3.951083 2.226855 1.348101 2.140033 0.000000 2.542200 3.506959 2.977921 1.505694 2.230720 4.013490 2.502883 3.527297 2.814567 1.580861 2.296372 3.886232 1.507845 2.244960 2.466268 0.000000 3.433409 4.267408 4.044652 2.169535 2.436417 5.063840 3.400339 4.325993 3.886232 2.226855 2.496504 4.939780 2.191449 2.475101 3.391577 1.096462 0.000000 3.787184 4.666338 2.834747 4.110942 5.186828 3.084594 3.449392 4.206814 2.296372 3.951083 4.997531 2.496504 2.171207 2.566150 1.090928 3.498180 4.345196 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7772;0,0,2.8722;.3525,1.1726,1.1049;-.3525,-1.1726,1.1049;-.8754,-1.9776,1.6309;.8754,1.9776,1.6309;-1.2313,.709,-.8595;-2.0289,1.3149,-1.2965;0,1.4073,-.34;-1.2979,-.6366,-.8097;-2.171,-1.2371,-1.0687;.0493,2.4694,-.6078;1.2313,-.709,-.8595;2.0289,-1.3149,-1.2965;1.2979,.6366,-.8097;0,-1.4073,-.34;-.0493,-2.4694,-.6078;2.171,1.2371,-1.0687; 2.3170476 2.2145698 1.9649529 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep J ints in memory in symmetry-blocked form, NReq=120187494. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 30 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 3.13D-01 3.02D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 3.55D-02 6.63D-02. 30 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 3.35D-04 2.93D-03. 30 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 3.12D-06 1.83D-04. 30 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 7.18D-09 1.04D-05. 22 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 1.44D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 5.76D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 173 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 -0.000000000 0.000000000 0.009949619 -0.000000000 -0.000000000 0.007895560 0.004900577 0.010927846 0.003619728 -0.004900577 -0.010927846 0.003619728 -0.003671244 -0.005491406 0.003248883 0.003671244 0.005491406 0.003248883 -0.003753367 0.016945998 -0.002760062 -0.005507494 0.004595688 -0.003493833 -0.001890136 0.006033672 -0.004502202 -0.003888825 -0.016066690 -0.001981567 -0.006186733 -0.004798152 -0.001060631 0.000097646 0.007944545 -0.001992905 0.003753367 -0.016945998 -0.002760062 0.005507494 -0.004595688 -0.003493833 0.003888825 0.016066690 -0.001981567 0.001890136 -0.006033672 -0.004502202 -0.000097646 -0.007944545 -0.001992905 0.006186733 0.004798152 -0.001060631 0.016945998 0.006471819 8 -347.858881962 PT1355.200S Fri Mar 1 13:52:37 2024 1-A. Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.186784 0.149953 0.149953 0.219504 -0.039317 0.076468 0.219504 0.076468 -0.039317 1.00000 -10.15859 -10.15859 -10.13842 -10.13840 -10.12850 -10.12850 -10.11914 -10.11627 -10.11627 -0.98105 -0.89503 -0.88198 -0.85278 -0.76027 -0.75658 -0.70377 -0.65685 -0.63681 -0.61741 -0.59394 -0.58162 -0.57151 -0.56493 -0.52321 -0.51572 -0.49835 -0.48894 -0.47991 -0.43994 -0.41121 -0.37702 -0.29942 -0.21269 -0.17152 -0.16678 -0.11695 -0.06929 -0.06399 -0.04847 -0.04584 -0.02746 -0.01227 -0.01065 -0.00764 0.00958 0.01722 0.04008 0.05352 0.08929 0.09117 0.15635 0.19899 0.20064 0.21336 0.26988 0.28794 0.29273 0.29448 0.31800 0.32397 0.35165 0.35766 0.36819 0.40601 0.41211 0.42790 0.43414 0.44287 0.45859 0.46365 0.48160 0.54609 0.55288 0.59863 0.60807 0.60839 0.61677 0.62497 0.62585 0.63022 0.64153 0.64467 0.65975 0.67742 0.71054 0.71117 0.77233 0.83529 0.85010 0.87745 0.90914 0.93495 0.97862 1.00893 1.04826 1.09450 1.16412 1.16646 1.21357 1.22549 1.27668 1.27974 1.31496 1.38183 1.44959 1.46945 1.51729 1.51971 1.52147 1.57373 1.58856 1.62768 1.64711 1.71339 1.71628 1.75773 1.79559 1.82081 1.84986 1.92165 1.92514 1.94203 1.94270 1.99640 2.01126 2.02304 2.05969 2.10758 2.17912 2.19632 2.22519 2.23823 2.28390 2.33364 2.34081 2.35284 2.40845 2.42884 2.49229 2.49648 2.63073 2.63183 2.76959 2.81346 3.81429 3.93043 3.93550 4.04047 4.07914 4.09253 4.19061 4.28515 4.42465 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H -0.030608 0.203652 -0.050452 -0.050452 0.211268 0.211268 0.006587 0.200244 -0.231896 -0.121051 0.204341 0.194436 0.006587 0.200244 -0.121051 -0.231896 0.194436 0.204341 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 149.710 23.683 218.932 0.000 0.000 161.954 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.7418 0.7418 -41.9295 -35.3846 -41.1850 2.9024 0.0000 0.0000 -2.4299 4.1151 -1.6853 2.9024 0.0000 0.0000 0.0000 0.0000 20.4500 0.0000 0.0000 -13.0893 -0.0000 0.0000 -0.3481 5.3518 -281.0883 -340.0709 -336.2402 -13.7802 -0.0000 -7.3436 0.0000 0.0000 0.0000 -98.0808 -103.5517 -110.1550 0.0000 0.0000 -1.1600 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) 0 1-A -347.858882 5.524E-9 1.574E-6 -1.785863,3.0388138,-1.2529508,2.1809408,0.,0. C02 [C2(C1H1),X(C8H8)] 0. 0. 0.2918486 0.000000000 -0.000000000 -0.000003230 0.000000000 0.000000000 0.000000113 -0.000002050 -0.000001428 -0.000001211 0.000002050 0.000001428 -0.000001211 0.000001069 -0.000000608 0.000000129 -0.000001069 0.000000608 0.000000129 0.000000054 -0.000004488 0.000001510 -0.000000488 -0.000000795 -0.000000283 0.000000503 -0.000002138 0.000001905 0.000001869 0.000003799 -0.000000801 0.000000343 -0.000000952 0.000000378 -0.000000930 0.000000058 -0.000000069 -0.000000054 0.000004488 0.000001510 0.000000488 0.000000795 -0.000000283 -0.000001869 -0.000003799 -0.000000801 -0.000000503 0.000002138 0.000001905 0.000000930 -0.000000058 -0.000000069 -0.000000343 0.000000952 0.000000378 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7767;0,0,2.8718;.3581,1.1709,1.1045;-.3581,-1.1709,1.1045;-.8849,-1.9734,1.6305;.8849,1.9734,1.6305;-1.2279,.7148,-.86;-2.0226,1.3246,-1.2969;.0067,1.4073,-.3404;-1.3009,-.6304,-.8102;-2.1769,-1.2268,-1.0691;.0611,2.4691,-.6082;1.2279,-.7148,-.86;2.0226,-1.3246,-1.2969;1.3009,.6304,-.8102;-.0067,-1.4073,-.3404;-.0611,-2.4691,-.6082;2.1769,1.2268,-1.0691; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24 C2[C2(CH),X(C8H8)] RBLYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBLYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7767;0,0,2.8718;.3581,1.1709,1.1045;-.3581,-1.1709,1.1045;-.8849,-1.9734,1.6305;.8849,1.9734,1.6305;-1.2279,.7148,-.86;-2.0226,1.3246,-1.2969;.0067,1.4073,-.3404;-1.3009,-.6304,-.8102;-2.1769,-1.2268,-1.0691;.0611,2.4691,-.6082;1.2279,-.7148,-.86;2.0226,-1.3246,-1.2969;1.3009,.6304,-.8102;-.0067,-1.4073,-.3404;-.0611,-2.4691,-.6082;2.1769,1.2268,-1.0691; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0951 1.3969 1.3969 1.0946 1.5057 1.0946 1.5057 1.0929 1.5078 1.3481 1.0965 1.5809 1.0909 1.5809 1.0929 1.3481 1.5078 1.0909 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 118.7668 118.7668 122.4664 120.4412 122.2465 117.2841 120.4412 122.2465 117.2841 118.4859 122.1503 119.3314 116.7214 112.0119 90.9717 113.6536 110.0128 111.2689 125.4661 117.1944 117.3393 122.1503 118.4859 119.3314 117.1944 117.3393 125.4661 90.9717 116.7214 112.0119 110.0128 111.2689 113.6536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 16.5659 -161.4491 -163.4341 18.5509 16.5659 -161.4491 -163.4341 18.5509 27.684 161.1566 -85.379 -150.3904 -16.9178 96.5466 -85.379 27.684 161.1566 96.5466 -150.3904 -16.9178 122.908 -9.826 -135.3466 -59.1169 168.1491 42.6285 -8.1595 171.6781 173.9427 -6.2198 82.487 -97.6619 -36.5121 143.3389 -163.3802 16.4709 82.487 -36.5121 -163.3802 -97.6619 143.3389 16.4709 171.6781 -8.1595 -6.2198 173.9427 122.908 -135.3466 -9.826 -59.1169 42.6285 168.1491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. 0.00355 0.00841 0.01070 0.01226 0.01262 0.01329 0.01531 0.01748 0.01805 0.01921 0.02428 0.03445 0.03708 0.04474 0.04591 0.05704 0.06583 0.08566 0.09193 0.09786 0.10447 0.10623 0.10681 0.11277 0.11759 0.11895 0.15139 0.15371 0.16748 0.16903 0.21409 0.22188 0.25062 0.26985 0.30593 0.33532 0.33616 0.34120 0.34445 0.34508 0.34750 0.34768 0.35201 0.35210 0.38173 0.39638 0.45123 0.55131 D8 D4 D7 D3 D16 1 0.24925 -0.24925 0.21442 -0.21442 -0.20679 D9 A28 A15 D6 D2 Angle between quadratic step and forces= 73.84 degrees. 1 2 0.00001492 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 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 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 2.06937 2.63969 2.63969 2.06841 2.84535 2.06841 2.84535 2.06522 2.84941 2.54754 2.07201 2.98739 2.06156 2.98739 2.06522 2.54754 2.84941 2.06156 2.07201 2.07287 2.07287 2.13744 2.10210 2.13360 2.04699 2.10210 2.13360 2.04699 2.06797 2.13192 2.08273 2.03717 1.95498 1.58776 1.98363 1.92009 1.94201 2.18980 2.04543 2.04796 2.13192 2.06797 2.08273 2.04543 2.04796 2.18980 1.58776 2.03717 1.95498 1.92009 1.94201 1.98363 0.28913 -2.81782 -2.85246 0.32377 0.28913 -2.81782 -2.85246 0.32377 0.48318 2.81271 -1.49015 -2.62481 -0.29527 1.68506 -1.49015 0.48318 2.81271 1.68506 -2.62481 -0.29527 2.14515 -0.17150 -2.36224 -1.03178 2.93476 0.74401 -0.14241 2.99635 3.03587 -0.10856 1.43967 -1.70452 -0.63726 2.50174 -2.85152 0.28747 1.43967 -0.63726 -2.85152 -1.70452 2.50174 0.28747 2.99635 -0.14241 -0.10856 3.03587 2.14515 -2.36224 -0.17150 -1.03178 0.74401 2.93476 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 2.06937 2.63969 2.63969 2.06841 2.84533 2.06841 2.84533 2.06522 2.84942 2.54753 2.07201 2.98739 2.06156 2.98739 2.06522 2.54753 2.84942 2.06156 2.07201 2.07287 2.07287 2.13745 2.10209 2.13361 2.04699 2.10209 2.13361 2.04699 2.06797 2.13193 2.08272 2.03717 1.95497 1.58778 1.98362 1.92008 1.94200 2.18980 2.04543 2.04795 2.13193 2.06797 2.08272 2.04543 2.04795 2.18980 1.58778 2.03717 1.95497 1.92008 1.94200 1.98362 0.28911 -2.81784 -2.85248 0.32375 0.28911 -2.81784 -2.85248 0.32375 0.48321 2.81273 -1.49012 -2.62478 -0.29525 1.68508 -1.49012 0.48321 2.81273 1.68508 -2.62478 -0.29525 2.14514 -0.17149 -2.36222 -1.03180 2.93475 0.74401 -0.14243 2.99635 3.03587 -0.10854 1.43966 -1.70452 -0.63728 2.50173 -2.85153 0.28748 1.43966 -0.63728 -2.85153 -1.70452 2.50173 0.28748 2.99635 -0.14243 -0.10854 3.03587 2.14514 -2.36222 -0.17149 -1.03180 0.74401 2.93475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000075 0.000015 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.747844e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0951 1.3969 1.3969 1.0946 1.5057 1.0946 1.5057 1.0929 1.5078 1.3481 1.0965 1.5809 1.0909 1.5809 1.0929 1.3481 1.5078 1.0909 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 118.7668 118.7668 122.4664 120.4412 122.2465 117.2841 120.4412 122.2465 117.2841 118.4859 122.1503 119.3314 116.7214 112.0119 90.9717 113.6536 110.0128 111.2689 125.4661 117.1944 117.3393 122.1503 118.4859 119.3314 117.1944 117.3393 125.4661 90.9717 116.7214 112.0119 110.0128 111.2689 113.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 16.5659 -161.4491 -163.4341 18.5509 16.5659 -161.4491 -163.4341 18.5509 27.684 161.1566 -85.379 -150.3904 -16.9178 96.5466 -85.379 27.684 161.1566 96.5466 -150.3904 -16.9178 122.908 -9.826 -135.3466 -59.1169 168.1491 42.6285 -8.1595 171.6781 173.9427 -6.2198 82.487 -97.6619 -36.5121 143.3389 -163.3802 16.4709 82.487 -36.5121 -163.3802 -97.6619 143.3389 16.4709 171.6781 -8.1595 -6.2198 173.9427 122.908 -135.3466 -9.826 -59.1169 42.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 79 74 A B 79 74 A B 153 288 153 31 31 420.8639503655 18 18 10 3.24e+00 60 F 0.000000 1.095061 0.000000 1.396865 2.150040 0.000000 1.396865 2.150040 2.448944 0.000000 2.167619 2.493596 3.421742 1.094553 0.000000 2.167619 2.493596 1.094553 3.421742 4.325359 0.000000 2.995128 3.993073 2.565629 2.858615 3.680539 3.499993 0.000000 3.910607 4.819097 3.384996 3.842536 4.554206 4.176605 1.092868 0.000000 2.542200 3.506959 1.505694 2.977921 4.013490 2.230720 1.507845 2.244960 0.000000 2.963396 3.955565 3.108523 2.201584 2.816643 4.184952 1.348101 2.140033 2.466268 0.000000 3.787184 4.666338 4.110942 2.834747 3.084594 5.186828 2.171207 2.566150 3.498180 1.090928 0.000000 3.433409 4.267408 2.169535 4.044652 5.063840 2.436417 2.191449 2.475101 1.096462 3.391577 4.345196 0.000000 2.995128 3.993073 2.858615 2.565629 3.499993 3.680539 2.841579 3.862094 2.502883 2.530665 3.449392 3.400339 0.000000 3.910607 4.819097 3.842536 3.384996 4.176605 4.554206 3.862094 4.835488 3.527297 3.429942 4.206814 4.325993 1.092868 0.000000 2.963396 3.955565 2.201584 3.108523 4.184952 2.816643 2.530665 3.429942 1.580861 2.891156 3.951083 2.226855 1.348101 2.140033 0.000000 2.542200 3.506959 2.977921 1.505694 2.230720 4.013490 2.502883 3.527297 2.814567 1.580861 2.296372 3.886232 1.507845 2.244960 2.466268 0.000000 3.433409 4.267408 4.044652 2.169535 2.436417 5.063840 3.400339 4.325993 3.886232 2.226855 2.496504 4.939780 2.191449 2.475101 3.391577 1.096462 0.000000 3.787184 4.666338 2.834747 4.110942 5.186828 3.084594 3.449392 4.206814 2.296372 3.951083 4.997531 2.496504 2.171207 2.566150 1.090928 3.498180 4.345196 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7772;0,0,2.8722;.3525,1.1726,1.1049;-.3525,-1.1726,1.1049;-.8754,-1.9776,1.6309;.8754,1.9776,1.6309;-1.2313,.709,-.8595;-2.0289,1.3149,-1.2965;0,1.4073,-.34;-1.2979,-.6366,-.8097;-2.171,-1.2371,-1.0687;.0493,2.4694,-.6078;1.2313,-.709,-.8595;2.0289,-1.3149,-1.2965;1.2979,.6366,-.8097;0,-1.4073,-.34;-.0493,-2.4694,-.6078;2.171,1.2371,-1.0687; 2.3170476 2.2145698 1.9649529 (B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) 1 -347.858881962 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep J ints in memory in symmetry-blocked form, NReq=120187494. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 2.36D+02 1.16D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 1.43D+02 3.11D+00. 33 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 3.37D+00 2.31D-01. 33 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 1.36D-02 1.31D-02. 33 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 1.05D-05 3.15D-04. 19 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 3.12D-09 6.50D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 1.45D-12 1.52D-07. 1 vectors produced by pass 7 Test12= 1.15D-14 3.03D-09 XBig12= 4.92D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 188 with 33 vectors. Isotropic polarizability for W= 0.000000 82.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT585.700S Fri Mar 1 13:52:49 2024 -10.15859 -10.15859 -10.13842 -10.13840 -10.12850 -10.12850 -10.11914 -10.11627 -10.11627 -0.98105 -0.89503 -0.88198 -0.85278 -0.76027 -0.75658 -0.70377 -0.65685 -0.63681 -0.61741 -0.59394 -0.58162 -0.57151 -0.56493 -0.52321 -0.51572 -0.49835 -0.48894 -0.47991 -0.43994 -0.41121 -0.37702 -0.29942 -0.21269 -0.17152 -0.16678 -0.11695 -0.06929 -0.06399 -0.04847 -0.04584 -0.02746 -0.01227 -0.01065 -0.00764 0.00958 0.01722 0.04008 0.05352 0.08929 0.09117 0.15635 0.19899 0.20064 0.21336 0.26988 0.28794 0.29273 0.29448 0.31800 0.32397 0.35165 0.35766 0.36819 0.40601 0.41211 0.42790 0.43414 0.44287 0.45859 0.46365 0.48160 0.54609 0.55288 0.59863 0.60807 0.60839 0.61677 0.62497 0.62585 0.63022 0.64153 0.64467 0.65975 0.67742 0.71054 0.71117 0.77233 0.83529 0.85010 0.87745 0.90914 0.93495 0.97862 1.00893 1.04826 1.09450 1.16412 1.16646 1.21357 1.22549 1.27668 1.27974 1.31496 1.38183 1.44959 1.46945 1.51729 1.51971 1.52147 1.57373 1.58856 1.62768 1.64711 1.71339 1.71628 1.75773 1.79559 1.82081 1.84986 1.92165 1.92514 1.94203 1.94270 1.99640 2.01126 2.02304 2.05969 2.10758 2.17912 2.19632 2.22519 2.23823 2.28390 2.33364 2.34081 2.35284 2.40845 2.42884 2.49229 2.49648 2.63073 2.63183 2.76959 2.81346 3.81429 3.93043 3.93550 4.04047 4.07914 4.09253 4.19061 4.28515 4.42465 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H -0.030608 0.203652 -0.050451 -0.050451 0.211268 0.211268 0.006588 0.200244 -0.231897 -0.121051 0.204341 0.194436 0.006588 0.200244 -0.121051 -0.231897 0.194436 0.204341 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.173045 0.160817 0.160817 0.206832 -0.037461 0.083289 0.206832 0.083289 -0.037461 1.00000 74.896 7.095 93.367 0.000 -0.000 80.525 154.748 25.147 234.506 -0.000 0.000 170.645 -0.0006 -0.0005 -0.0003 4.3923 5.3245 12.1117 143.3334 210.2268 336.8411 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 B|A|A|B|B|A|A|B|A|B|A|B|B|A|B|A|A|B|A|B|B|A|A|B|B|A|A|B|B|A|A|B|B|A|B|A|B|B|A|B|A|A|B|A|B|A|B|A 143.3312 210.2266 336.8410 368.4580 407.0879 456.9532 507.9964 592.6754 609.2762 697.5398 702.4440 712.4001 769.4311 804.5049 827.9445 847.7181 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