Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.7301,-.145,-.061;3.1273,-1.7875,.2384;3.533,-.0025,-.862;-.1573,1.1299,.2371;1.6972,1.7873,-.9481;1.5587,-.316,.1825;2.7961,-.7051,-.1676;-1.5703,-.9331,.2596;-2.4924,-1.7583,1.1673;-2.5646,-.4474,-.7877;-.9414,.2173,1.0443;-3.8918,-1.1612,.9076;1.0868,.8621,-.2008;1.1281,3.0541,-1.3172;-.7734,-1.5387,-.1731;-2.2001,-1.696,2.2173;-2.4575,-2.8132,.8953;-2.2465,.4475,-1.3282;-2.7431,-1.2334,-1.5365;-.3091,-.187,1.8342;-1.7203,.8144,1.5225;-4.5805,-1.9349,.547;-4.3381,-.7158,1.7989;-.5963,1.9841,-.0527;2.6293,1.5244,-1.2409;.8847,3.671,-.4482;.2316,2.9456,-1.9343;1.8595,3.5998,-1.9062; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 840 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 630 ENuc 962.3138670735 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.329e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.207 sec 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.7301,-.145,-.061;3.1273,-1.7875,.2384;3.533,-.0025,-.862;-.1573,1.1299,.2371;1.6972,1.7873,-.9481;1.5587,-.316,.1825;2.7961,-.7051,-.1676;-1.5703,-.9331,.2596;-2.4924,-1.7583,1.1673;-2.5646,-.4474,-.7877;-.9414,.2173,1.0443;-3.8918,-1.1612,.9076;1.0868,.8621,-.2008;1.1281,3.0541,-1.3172;-.7734,-1.5387,-.1731;-2.2001,-1.696,2.2173;-2.4575,-2.8132,.8953;-2.2465,.4475,-1.3282;-2.7432,-1.2334,-1.5365;-.3091,-.187,1.8342;-1.7203,.8144,1.5225;-4.5805,-1.9349,.547;-4.3381,-.7158,1.7989;-.5963,1.9841,-.0527;2.6293,1.5244,-1.2409;.8847,3.671,-.4482;.2316,2.9456,-1.9343;1.8595,3.5998,-1.9062; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.7301,-.145,-.061;3.1273,-1.7875,.2384;3.533,-.0025,-.862;-.1573,1.1299,.2371;1.6972,1.7873,-.9481;1.5587,-.316,.1825;2.7961,-.7051,-.1676;-1.5703,-.9331,.2596;-2.4924,-1.7583,1.1673;-2.5646,-.4474,-.7877;-.9414,.2173,1.0443;-3.8918,-1.1612,.9076;1.0868,.8621,-.2008;1.1281,3.0541,-1.3172;-.7734,-1.5387,-.1731;-2.2001,-1.696,2.2173;-2.4575,-2.8132,.8953;-2.2465,.4475,-1.3282;-2.7431,-1.2334,-1.5365;-.3091,-.187,1.8342;-1.7203,.8144,1.5225;-4.5805,-1.9349,.547;-4.3381,-.7158,1.7989;-.5963,1.9841,-.0527;2.6293,1.5244,-1.2409;.8847,3.671,-.4482;.2316,2.9456,-1.9343;1.8595,3.5998,-1.9062; -719.82371066 962.31386707 -1682.13757773 -2890.27407909 1208.13650136 -1436.77544443 716.95173377 2.00400582 53.999981690933 53.999981690933 107.999963381866 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-31.6018 -31.1460 -28.7203 -28.3639 -25.2631 -23.8148 -23.4782 -22.4067 -21.8635 -19.7418 -19.3549 -18.7066 -18.4343 -17.6424 -17.5919 -16.8224 -16.7047 -16.5751 -16.2476 -16.0966 -15.7152 -15.2339 -14.5800 -14.3724 -14.1106 -13.5014 -13.4625 -12.3922 -12.1072 -11.8954 -11.7619 -11.4547 -10.7529 -10.6675 -9.9607 -9.7510 -9.6641 -9.5367 0.8722 2.2604 3.0530 3.3761 3.5927 3.8103 4.0149 4.1143 4.1912 4.3726 4.6335 4.9721 5.1393 5.2347 5.4737 5.9037 6.0402 6.1947 6.5275 6.6229 6.8150 7.0987 7.3365 7.3866 7.4990 7.7871 8.1158 8.3058 8.5674 8.6863 8.9975 9.5159 9.5617 9.9991 10.0757 10.2435 10.5224 10.8080 10.9756 11.1095 11.2880 11.7281 11.8629 12.0218 12.1547 12.2974 12.5777 12.6615 12.7545 12.8354 13.0626 13.2534 13.4806 13.6503 13.7407 13.8660 13.9454 14.1290 14.1483 14.3244 14.4320 14.7227 14.9425 15.0055 15.2450 15.3462 15.4835 15.5738 15.8283 15.9379 16.1923 16.4502 16.5721 16.6418 16.9992 17.5126 17.5719 17.7577 18.0013 18.2629 18.3694 18.5525 18.7950 18.9394 19.4404 19.7219 19.8183 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57.2329 57.6195 58.2918 58.4193 58.9005 59.2530 59.7073 60.4039 60.4389 60.9484 61.5151 61.8161 62.0668 62.2051 62.5781 63.3716 63.8916 64.6768 64.8099 65.8336 66.3719 66.5415 66.9161 67.3183 67.3896 67.8939 68.6822 69.3127 69.5886 70.8990 71.2187 71.5217 71.8176 71.9963 72.2440 72.5634 72.8537 72.8866 73.3649 73.6201 73.8527 74.3207 74.6670 74.8621 75.2676 75.6116 75.7557 76.0930 76.4109 76.5901 76.8876 77.4676 77.6882 77.8703 77.9625 78.2061 78.7023 78.8826 78.9500 79.9973 80.1670 80.2991 80.7279 80.8509 81.0565 81.3063 81.4409 81.7461 82.3900 82.5646 82.9291 83.1595 83.2157 83.8569 84.2124 84.4927 84.7882 85.1530 85.5051 85.7402 85.7763 86.0714 86.4732 86.8128 86.8399 87.2728 87.4112 87.5344 88.0906 88.3230 88.4807 88.6919 88.9711 89.3801 89.6273 89.8170 90.0994 90.1086 90.4590 90.6617 90.8283 91.7041 92.1218 92.3193 92.6068 92.9747 93.3542 93.5709 93.7934 93.9387 94.4578 95.0191 95.3289 95.4240 95.6911 96.0786 96.1678 96.7632 96.8518 97.2217 97.5606 98.1541 98.1941 98.3902 98.8607 99.0877 99.3406 99.6839 99.8367 100.2044 100.5290 101.0092 101.0833 101.2711 101.3044 101.8141 102.3352 102.3619 103.0271 103.2983 103.5588 103.6585 104.0565 104.4094 104.6827 104.8100 105.0660 105.4563 105.8639 105.9973 106.3024 106.4345 106.6583 106.7675 107.0676 107.4013 107.7870 107.9226 108.3453 108.3747 109.0518 109.4910 109.7043 109.9173 110.3644 110.7301 110.7832 111.3721 111.6303 111.8598 112.1812 112.5408 112.7372 113.4288 113.6701 113.9218 114.1971 114.2501 114.8431 114.9441 115.1544 115.2580 115.6875 115.9081 116.0559 116.4981 116.7005 116.9951 117.2414 117.4484 117.8104 117.9459 118.0383 118.8487 119.3104 119.6407 120.0690 120.1607 120.3511 120.8943 121.0829 121.4519 121.8333 121.9444 122.7534 122.8655 122.9879 123.7515 124.0601 124.7869 125.7797 126.2474 126.3856 126.9250 127.0834 127.6340 127.7754 128.0031 128.1275 128.6150 128.9539 129.1110 129.2508 129.5904 129.8680 130.5175 130.8494 131.1273 131.3032 131.6918 131.7501 131.9961 132.2060 132.3110 132.8371 133.0113 133.2593 133.6662 134.0652 134.3056 134.8422 135.0970 135.6851 135.9133 136.5660 136.7125 137.0779 137.7276 138.1139 138.5539 138.6017 139.6413 139.9133 140.0292 140.3294 140.7088 140.9078 141.2588 141.7755 142.0496 142.3026 142.3510 142.6973 143.1940 143.3545 143.4070 143.4777 143.8533 144.1496 144.3430 145.1156 145.8524 146.1211 146.5566 146.7542 146.9766 147.2105 147.6677 147.8961 148.1670 148.5826 148.7612 149.0719 149.7544 150.2213 150.3984 150.5640 150.9504 151.2747 151.5470 151.9769 152.7000 153.2234 153.3891 153.6058 154.6950 154.8229 155.0395 155.4077 155.9023 156.4380 156.6643 157.1004 157.3628 158.0033 158.8689 158.9537 159.1961 159.3531 159.8716 160.0013 160.9109 161.0155 162.1254 162.7927 163.7074 165.9356 166.2783 166.5805 169.0829 170.1591 171.9524 173.7196 173.9559 174.4080 175.3066 176.8176 176.8859 177.5673 178.3837 178.5767 179.0619 183.7210 187.4580 187.7244 188.1022 189.5987 190.5581 190.5918 191.0472 191.2924 193.8170 194.3620 199.3881 201.5982 202.4964 203.3350 204.6545 206.3889 207.8964 631.8186 636.1455 640.1613 640.9175 642.5530 643.5048 645.9318 883.3517 884.5429 898.0133 907.9395 1201.6320 1203.1941 1209.1579 -0.0000000 0 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.333042 -0.335697 -0.419794 -0.241414 -0.223646 -0.333984 0.458220 0.056193 -0.209948 0.001113 -0.101017 0.033268 0.412991 -0.196083 0.092696 0.073896 0.093342 0.058996 0.076259 0.111766 0.120362 0.066942 0.072833 0.150710 0.187342 0.111672 0.107998 0.108028 0 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 8.3330 8.3357 8.4198 7.2414 7.2236 7.3340 6.5418 5.9438 6.2099 5.9989 6.1010 5.9667 5.5870 6.1961 0.9073 0.9261 0.9067 0.9410 0.9237 0.8882 0.8796 0.9331 0.9272 0.8493 0.8127 0.8883 0.8920 0.8920 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 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0.9358 0.9052 1.0075 0.9607 1.0108 0.9998 0.9825 0.9988 0.9983 0.9990 0.9896 0.9775 0.9799 0.9796 0.9836 0 9 0 11 1 2 1 6 2 6 2 24 3 10 3 12 3 23 4 12 4 13 4 24 5 6 5 12 7 8 7 9 7 10 7 14 8 11 8 15 8 16 9 17 9 18 10 19 10 20 11 21 11 22 13 25 13 26 13 27 -0.010740631 -719.834451291602 -15.39692 13.79771 -1.59921 4.64609 -2.78925 1.85685 0.66657 -0.87602 -0.20945 2.45952 6.25160