Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5848,-1.3952,.1539;.2178,-1.1422,.3738;2.291,-1.1059,1.3575;1.7876,-2.7108,-.1907;2.0341,-.4684,-.9016;2.9723,-.5839,-1.079;-.2967,2.3179,-.6217;-2.8064,-.4379,.0021;-1.2487,2.2969,-.9251;-1.4219,1.3418,-1.8331;-2.6831,1.0629,1.1017;-2.0765,.7706,1.8361;-1.7813,2.0325,-.1482;-3.4657,1.431,1.5167;-2.5834,-1.1086,-.6698;-1.7836,-1.5297,-.334;1.2519,2.1658,-.1278;1.3274,2.0714,.832;1.6026,1.3285,-.4784;-1.0578,.1556,2.9437;-.8626,-.7425,2.6625;-.1894,.6023,2.9195;.5954,-.6259,-3.1428;.5216,-1.5528,-3.3807;1.176,-.5912,-2.3436;-1.6169,.4705,-2.484;-.7437,.057,-2.8029;-2.0617,-.207,-1.8807;1.4953,1.1166,2.6058;1.8775,.304,2.2211;2.0786,1.387,3.3175; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.2308118525 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.932e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.9188 -11.7319 -11.3178 -11.0878 -10.9535 -10.8451 -10.6578 -10.5800 -10.5267 -10.4586 -10.1991 -10.0560 2.1243 2.9944 3.0987 3.9280 4.0214 4.6409 4.9869 6.0641 6.5736 6.7920 7.0918 7.4170 7.6439 7.9281 8.5181 8.8058 9.0632 9.1457 9.5044 9.7849 10.3513 11.0907 12.2599 13.0391 13.9318 15.1521 20.0511 20.9822 22.0807 22.2252 22.8843 23.2194 23.4928 23.8251 23.9416 24.0987 24.3367 24.6412 24.7465 25.0300 25.8624 25.9673 26.1899 26.3277 26.8246 26.9964 27.3034 27.5130 27.7706 28.3986 28.4744 29.0209 29.3428 29.7343 30.3284 30.4009 30.9521 31.0140 31.2089 31.5537 31.7860 32.0083 32.0675 32.4608 32.5856 32.8490 33.1250 33.3121 33.7869 33.8700 34.3480 34.7255 34.9649 35.5099 35.8885 36.4524 36.5976 37.0141 37.3207 37.5199 37.6267 38.0146 38.4191 39.5395 39.9018 40.5854 41.3862 42.2129 45.5712 46.1531 46.2667 46.5790 46.9469 47.1340 47.3787 47.5000 47.6248 47.7603 47.7837 47.7986 47.8705 47.9331 47.9941 48.0700 48.1349 48.2412 48.3471 48.4113 48.6346 48.6606 48.8589 48.9442 49.0965 49.2057 49.7713 49.8105 50.2380 50.8261 50.9074 51.5007 51.8738 52.7598 52.9455 53.1871 53.5700 53.7796 54.0863 54.6781 56.0637 56.4067 61.9853 65.9746 66.3370 66.9830 67.1923 67.5872 68.1953 68.9309 69.2243 69.3708 70.5575 71.0484 72.2543 72.5895 73.0486 73.7575 73.9970 75.0191 75.4361 75.8837 76.0986 77.6157 79.8757 84.0171 87.8597 88.9701 89.4198 270.5513 687.5273 689.4261 690.7791 692.6265 693.1227 694.7662 695.3066 696.0463 698.1717 890.1889 891.5953 899.4716 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.721372 -0.416331 -0.415934 -0.361721 -0.764494 0.446540 0.476449 0.453399 -0.908576 0.498506 -0.888537 0.472560 0.460501 0.437217 -0.867906 0.447040 -0.886469 0.442698 0.459750 -0.869175 0.438214 0.463628 -0.874771 0.436302 0.484388 -0.897899 0.491662 0.478619 -0.875180 0.478529 0.439621 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2786 9.4163 9.4159 9.3617 8.7645 0.5535 0.5236 0.5466 8.9086 0.5015 8.8885 0.5274 0.5395 0.5628 8.8679 0.5530 8.8865 0.5573 0.5402 8.8692 0.5618 0.5364 8.8748 0.5637 0.5156 8.8979 0.5083 0.5214 8.8752 0.5215 0.5604 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7214 -0.4163 -0.4159 -0.3617 -0.7645 0.4465 0.4764 0.4534 -0.9086 0.4985 -0.8885 0.4726 0.4605 0.4372 -0.8679 0.4470 -0.8865 0.4427 0.4598 -0.8692 0.4382 0.4636 -0.8748 0.4363 0.4844 -0.8979 0.4917 0.4786 -0.8752 0.4785 0.4396 3.6259 0.9860 0.9946 1.0543 1.8795 0.7785 0.8015 0.8138 1.6635 0.7647 1.6815 0.8020 0.8088 0.7912 1.6948 0.8022 1.6697 0.8154 0.8046 1.6842 0.7970 0.8056 1.6812 0.7917 0.7872 1.6792 0.7873 0.8011 1.6894 0.7869 0.7900 3.6259 0.9860 0.9946 1.0543 1.8795 0.7785 0.8015 0.8138 1.6635 0.7647 1.6815 0.8020 0.8088 0.7912 1.6948 0.8022 1.6697 0.8154 0.8046 1.6842 0.7970 0.8056 1.6812 0.7917 0.7872 1.6792 0.7873 0.8011 1.6894 0.7869 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8776 0.8301 1.0219 0.8053 0.1244 0.7708 0.1046 0.1534 0.6122 0.1871 0.1187 0.6935 0.3115 0.6797 0.4522 0.6117 0.1245 0.7884 0.1869 0.7511 0.2093 0.7316 0.6957 0.7799 0.6788 0.1268 0.7899 0.6269 0.2151 0.5688 0.5893 0.6536 0.7873 0 1 0 2 0 3 0 4 2 29 4 5 4 18 4 24 6 8 6 16 7 10 7 14 8 9 8 12 9 25 10 11 10 12 10 13 11 19 14 15 14 27 16 17 16 18 19 20 19 21 21 28 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013509977 -1010.464537023330 -12.66498 12.67521 0.01023 14.41259 -14.00084 0.41176 -1.52389 2.55558 1.03169 1.11087 2.82360 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5859,-1.3967,.1567;.2191,-1.1459,.3772;2.2928,-1.1057,1.3596;1.7901,-2.713,-.1857;2.0314,-.4704,-.8992;2.9692,-.5837,-1.078;-.2948,2.3194,-.6225;-2.8056,-.4373,.0007;-1.2465,2.2969,-.9266;-1.4187,1.341,-1.8334;-2.6807,1.0618,1.1023;-2.0751,.769,1.8377;-1.7794,2.0341,-.1493;-3.4651,1.4276,1.516;-2.5818,-1.108,-.6715;-1.782,-1.5284,-.3353;1.254,2.168,-.1291;1.3285,2.0759,.8306;1.6004,1.3283,-.4756;-1.0579,.1533,2.9459;-.8613,-.7437,2.6622;-.1897,.6011,2.9233;.5944,-.6236,-3.145;.5201,-1.5502,-3.3836;1.1718,-.5922,-2.3444;-1.6187,.4717,-2.4849;-.7477,.0562,-2.8063;-2.0641,-.205,-1.8815;1.4952,1.1189,2.6016;1.8743,.3019,2.2228;2.0764,1.3892,3.3151; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.0694437425 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.929e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.054 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5873,-1.4026,.1683;.2208,-1.1601,.3909;2.2957,-1.1051,1.3693;1.7979,-2.721,-.1668;2.0211,-.479,-.8899;2.9583,-.5843,-1.0729;-.2866,2.3216,-.6306;-2.8001,-.4351,-.002;-1.2395,2.297,-.9309;-1.4246,1.3448,-1.8388;-2.6732,1.0566,1.1047;-2.0706,.7622,1.8428;-1.7691,2.0378,-.1503;-3.4624,1.4161,1.5149;-2.5766,-1.1048,-.6765;-1.7765,-1.5251,-.3413;1.2597,2.1742,-.1323;1.3329,2.0871,.8272;1.5978,1.3291,-.4697;-1.0596,.1436,2.9544;-.8565,-.7493,2.6608;-.1943,.5981,2.9315;.5898,-.6181,-3.1531;.5132,-1.5446,-3.3915;1.1602,-.5933,-2.3498;-1.6254,.4759,-2.4896;-.7541,.0655,-2.8142;-2.0659,-.2028,-1.8847;1.4902,1.1226,2.5958;1.8729,.3072,2.2161;2.0717,1.3961,3.3079; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.4096453923 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.921e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.044 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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1.6629 0.7644 1.6809 0.8024 0.8087 0.7914 1.6947 0.8020 1.6703 0.8153 0.8051 1.6856 0.7970 0.8061 1.6827 0.7916 0.7885 1.6798 0.7876 0.8006 1.6888 0.7869 0.7903 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8782 0.8279 1.0204 0.8127 0.1255 0.7709 0.1041 0.1504 0.6115 0.1877 0.1200 0.6924 0.3104 0.6813 0.4530 0.6112 0.1228 0.7886 0.1879 0.7506 0.2106 0.7315 0.6968 0.7790 0.6800 0.1263 0.7901 0.6313 0.2136 0.5707 0.5876 0.6524 0.7877 0 1 0 2 0 3 0 4 2 29 4 5 4 18 4 24 6 8 6 16 7 10 7 14 8 9 8 12 9 25 10 11 10 12 10 13 11 19 14 15 14 27 16 17 16 18 19 20 19 21 21 28 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013486091 -1010.464580646264 -12.72229 12.69716 -0.02512 14.50421 -14.05817 0.44603 -1.67948 2.66624 0.98676 1.08318 2.75323 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5862,-1.4037,.1716;.219,-1.1633,.3953;2.2951,-1.1035,1.3721;1.7994,-2.7219,-.1624;2.0189,-.4809,-.8877;2.9563,-.5856,-1.0714;-.2861,2.3237,-.6302;-2.7962,-.4348,-.0013;-1.239,2.2983,-.9311;-1.4211,1.3453,-1.8389;-2.6717,1.0549,1.1048;-2.0702,.7591,1.8432;-1.7682,2.0379,-.1511;-3.4613,1.4134,1.5148;-2.5745,-1.1034,-.6773;-1.7743,-1.5251,-.3437;1.2606,2.1748,-.1341;1.3331,2.0879,.826;1.5983,1.3289,-.4716;-1.0588,.1416,2.9546;-.8549,-.7512,2.6614;-.1942,.5966,2.9311;.5882,-.6175,-3.1542;.5121,-1.5435,-3.3948;1.1577,-.5936,-2.3501;-1.6269,.4785,-2.4909;-.7575,.0662,-2.8175;-2.0673,-.2004,-1.8852;1.4894,1.1249,2.595;1.8708,.3082,2.2166;2.0714,1.3982,3.3067; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.3248056996 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.924e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.046 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-12.0657 -11.9164 -11.7304 -11.2915 -11.0883 -10.9429 -10.8441 -10.6938 -10.5902 -10.5405 -10.4762 -10.2020 -10.0791 2.1216 2.9927 3.0873 3.9349 4.0168 4.6300 4.9866 6.0549 6.5941 6.7789 7.0722 7.3866 7.6074 7.9183 8.4736 8.8324 9.0456 9.1321 9.4977 9.7484 10.3397 11.1184 12.3445 13.0716 13.9397 15.1732 20.0234 20.9476 22.0804 22.2192 22.8561 23.2106 23.4892 23.7969 23.9397 24.0528 24.3338 24.6381 24.7568 25.0117 25.8647 25.9663 26.2063 26.3213 26.8116 26.9942 27.3068 27.5176 27.7862 28.3870 28.4834 29.0232 29.3409 29.7544 30.3288 30.4047 30.9051 30.9956 31.2053 31.5526 31.7702 31.9965 32.0844 32.4558 32.5549 32.8264 33.1128 33.2937 33.8046 33.8570 34.3330 34.7054 34.9875 35.4873 35.9073 36.4551 36.6126 36.9759 37.2961 37.5206 37.6775 38.0478 38.4601 39.5799 39.8986 40.5674 41.4233 42.2301 45.5690 46.1951 46.2954 46.5657 46.9110 47.1311 47.3851 47.5039 47.6276 47.7422 47.7742 47.7888 47.8477 47.9060 47.9740 48.0461 48.1140 48.2424 48.3253 48.3926 48.6111 48.6282 48.8527 48.9439 49.1418 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F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2800 9.4154 9.4169 9.3630 8.7613 0.5537 0.5233 0.5464 8.9084 0.5013 8.8887 0.5277 0.5397 0.5630 8.8686 0.5526 8.8860 0.5570 0.5410 8.8685 0.5613 0.5372 8.8733 0.5637 0.5170 8.8973 0.5087 0.5209 8.8757 0.5213 0.5608 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7200 -0.4154 -0.4169 -0.3630 -0.7613 0.4463 0.4767 0.4536 -0.9084 0.4987 -0.8887 0.4723 0.4603 0.4370 -0.8686 0.4474 -0.8860 0.4430 0.4590 -0.8685 0.4387 0.4628 -0.8733 0.4363 0.4830 -0.8973 0.4913 0.4791 -0.8757 0.4787 0.4392 3.6271 0.9871 0.9933 1.0525 1.8830 0.7785 0.8013 0.8139 1.6632 0.7645 1.6809 0.8024 0.8087 0.7914 1.6945 0.8021 1.6704 0.8153 0.8053 1.6855 0.7970 0.8062 1.6826 0.7916 0.7887 1.6802 0.7878 0.8006 1.6887 0.7869 0.7903 3.6271 0.9871 0.9933 1.0525 1.8830 0.7785 0.8013 0.8139 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2s 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5842,-1.405,.1773;.2159,-1.1673,.4023;2.2928,-1.1002,1.3775;1.8011,-2.7226,-.155;2.0154,-.4835,-.8845;2.9531,-.5889,-1.069;-.285,2.3252,-.6313;-2.7897,-.434,-.0017;-1.2384,2.301,-.9309;-1.4229,1.3497,-1.841;-2.669,1.0507,1.1044;-2.0675,.7549,1.8424;-1.766,2.0382,-.1511;-3.4589,1.4078,1.5151;-2.5698,-1.1014,-.679;-1.7693,-1.5246,-.3473;1.2618,2.174,-.1372;1.333,2.0878,.8238;1.5991,1.327,-.4751;-1.0569,.1377,2.9542;-.8515,-.7549,2.6623;-.1934,.5937,2.9311;.5858,-.6169,-3.1546;.5095,-1.5413,-3.4016;1.1536,-.597,-2.3486;-1.6296,.4831,-2.4933;-.7609,.0709,-2.8201;-2.0684,-.1968,-1.8861;1.4882,1.1297,2.5935;1.8675,.3103,2.2186;2.0706,1.4028,3.3049; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.3435022449 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.927e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.9192 -11.7315 -11.2986 -11.0893 -10.9397 -10.8448 -10.6926 -10.5894 -10.5404 -10.4765 -10.2015 -10.0715 2.1247 2.9952 3.0867 3.9410 4.0134 4.6301 4.9889 6.0543 6.5968 6.7851 7.0741 7.3915 7.6037 7.9159 8.4648 8.8374 9.0422 9.1349 9.4992 9.7418 10.3288 11.1059 12.3344 13.0578 13.9331 15.1595 20.0241 20.9453 22.0843 22.2210 22.8556 23.2079 23.4884 23.7988 23.9400 24.0489 24.3373 24.6482 24.7616 25.0118 25.8606 25.9642 26.2005 26.3162 26.8112 26.9838 27.3062 27.5198 27.7923 28.3791 28.4877 29.0318 29.3383 29.7591 30.3324 30.4038 30.8987 31.0046 31.2085 31.5616 31.7738 31.9873 32.0845 32.4613 32.5501 32.8256 33.1147 33.2929 33.8053 33.8639 34.3315 34.7030 34.9891 35.4834 35.9132 36.4553 36.6093 36.9805 37.2901 37.5238 37.6799 38.0567 38.4696 39.5814 39.8935 40.5559 41.4395 42.2466 45.5653 46.1775 46.2806 46.5625 46.9108 47.1295 47.3830 47.5040 47.6273 47.7476 47.7766 47.7898 47.8488 47.9038 47.9759 48.0424 48.1150 48.2431 48.3225 48.4002 48.6109 48.6353 48.8537 48.9483 49.1175 49.2094 49.7458 49.7785 50.1772 50.7793 50.9121 51.4511 51.8756 52.7354 52.9281 53.1912 53.5553 53.7436 54.1056 54.6349 56.0762 56.3856 62.1532 65.9377 66.3532 66.9505 67.1444 67.5773 68.1030 68.8455 69.2061 69.4021 70.4400 71.1094 72.3101 72.5650 73.0631 73.7498 73.8882 74.8122 75.5318 75.9246 76.0725 77.4898 79.8590 84.1367 87.8213 88.9735 89.4278 270.5987 687.5276 689.4323 690.7866 692.6446 693.1345 694.7432 695.2292 695.9430 698.1267 890.1652 891.5836 899.4195 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.721158 -0.415903 -0.417244 -0.362526 -0.761377 0.446294 0.476623 0.453830 -0.908264 0.498611 -0.888751 0.472424 0.460143 0.437022 -0.869172 0.447591 -0.885926 0.443062 0.458774 -0.868757 0.438955 0.462688 -0.873499 0.436220 0.482763 -0.897084 0.491206 0.479074 -0.875637 0.478604 0.439102 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2788 9.4159 9.4172 9.3625 8.7614 0.5537 0.5234 0.5462 8.9083 0.5014 8.8888 0.5276 0.5399 0.5630 8.8692 0.5524 8.8859 0.5569 0.5412 8.8688 0.5610 0.5373 8.8735 0.5638 0.5172 8.8971 0.5088 0.5209 8.8756 0.5214 0.5609 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7212 -0.4159 -0.4172 -0.3625 -0.7614 0.4463 0.4766 0.4538 -0.9083 0.4986 -0.8888 0.4724 0.4601 0.4370 -0.8692 0.4476 -0.8859 0.4431 0.4588 -0.8688 0.4390 0.4627 -0.8735 0.4362 0.4828 -0.8971 0.4912 0.4791 -0.8756 0.4786 0.4391 3.6254 0.9868 0.9928 1.0531 1.8831 0.7785 0.8014 0.8138 1.6633 0.7646 1.6810 0.8023 0.8088 0.7914 1.6941 0.8021 1.6705 0.8152 0.8055 1.6853 0.7969 0.8063 1.6821 0.7917 0.7888 1.6808 0.7879 0.8005 1.6888 0.7870 0.7903 3.6254 0.9868 0.9928 1.0531 1.8831 0.7785 0.8014 0.8138 1.6633 0.7646 1.6810 0.8023 0.8088 0.7914 1.6941 0.8021 1.6705 0.8152 0.8055 1.6853 0.7969 0.8063 1.6821 0.7917 0.7888 1.6808 0.7879 0.8005 1.6888 0.7870 0.7903 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8765 0.8263 1.0210 0.8132 0.1261 0.7709 0.1044 0.1497 0.6112 0.1883 0.1211 0.6912 0.3104 0.6821 0.4533 0.6110 0.1222 0.7885 0.1879 0.7500 0.2115 0.7311 0.6968 0.7785 0.6801 0.1264 0.7902 0.6322 0.2124 0.5722 0.5866 0.6519 0.7878 0 1 0 2 0 3 0 4 2 29 4 5 4 18 4 24 6 8 6 16 7 10 7 14 8 9 8 12 9 25 10 11 10 12 10 13 11 19 14 15 14 27 16 17 16 18 19 20 19 21 21 28 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013486446 -1010.464600649368 -12.70383 12.67863 -0.02520 14.50987 -14.07464 0.43523 -1.77325 2.74014 0.96689 1.06063 2.69591 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5818,-1.4074,.1855;.2124,-1.1727,.4109;2.2886,-1.0968,1.3861;1.8025,-2.7246,-.1433;2.01,-.4877,-.8798;2.9473,-.5949,-1.0658;-.2835,2.3272,-.6333;-2.7816,-.4328,-.0025;-1.2377,2.3052,-.931;-1.4231,1.3551,-1.843;-2.6641,1.0448,1.1039;-2.0641,.747,1.8422;-1.7635,2.0397,-.151;-3.4556,1.3983,1.5148;-2.5635,-1.0981,-.6828;-1.7623,-1.5227,-.3542;1.2627,2.1712,-.1415;1.3341,2.0869,.8198;1.5987,1.3229,-.4785;-1.0546,.1312,2.9557;-.8456,-.7601,2.6621;-.1936,.5917,2.9317;.5826,-.6152,-3.1538;.5066,-1.5371,-3.4102;1.1479,-.6009,-2.346;-1.6336,.4901,-2.4962;-.7666,.077,-2.8243;-2.0696,-.1912,-1.8871;1.4851,1.135,2.5931;1.8676,.318,2.2162;2.0693,1.4107,3.3021; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.4656908325 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.927e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.064 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5818,-1.4074,.1855;.2124,-1.1727,.4109;2.2886,-1.0968,1.3861;1.8025,-2.7246,-.1433;2.01,-.4877,-.8798;2.9473,-.5949,-1.0658;-.2835,2.3272,-.6333;-2.7816,-.4328,-.0025;-1.2377,2.3052,-.931;-1.4231,1.3551,-1.843;-2.6641,1.0448,1.1039;-2.0641,.747,1.8422;-1.7635,2.0397,-.151;-3.4556,1.3983,1.5148;-2.5635,-1.0981,-.6828;-1.7623,-1.5227,-.3542;1.2627,2.1712,-.1415;1.3341,2.0869,.8198;1.5987,1.3229,-.4785;-1.0546,.1312,2.9557;-.8456,-.7601,2.6621;-.1936,.5917,2.9317;.5826,-.6152,-3.1538;.5066,-1.5371,-3.4102;1.1479,-.6009,-2.346;-1.6336,.4901,-2.4962;-.7666,.077,-2.8243;-2.0696,-.1912,-1.8871;1.4851,1.135,2.5931;1.8676,.318,2.2162;2.0693,1.4107,3.3021; -1010.56349495 1100.46569083 -2111.02918578 -3593.53757860 1482.50839282 -2014.97647280 1004.41297785 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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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5809,-1.4087,.188;.2115,-1.1743,.4122;2.2869,-1.0961,1.3883;1.8027,-2.7258,-.1389;2.0085,-.4898,-.8784;2.9453,-.5986,-1.0652;-.2832,2.3267,-.635;-2.7797,-.4323,-.0041;-1.2381,2.3067,-.931;-1.4274,1.3585,-1.8442;-2.6621,1.042,1.1038;-2.0613,.7445,1.8419;-1.7628,2.0408,-.1502;-3.4542,1.3938,1.515;-2.5613,-1.097,-.6854;-1.7598,-1.5212,-.3574;1.2624,2.1689,-.1436;1.3338,2.0862,.8175;1.5971,1.3197,-.4786;-1.0529,.1294,2.9566;-.8428,-.7613,2.662;-.1925,.5914,2.9331;.5818,-.6143,-3.1525;.5055,-1.5355,-3.4106;1.1467,-.6009,-2.3448;-1.6348,.4926,-2.4969;-.7664,.0819,-2.8238;-2.0686,-.19,-1.8877;1.4853,1.1386,2.5909;1.8661,.3186,2.2184;2.0682,1.4154,3.3005; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.6188087886 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.928e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5801,-1.4103,.1899;.2108,-1.1762,.4121;2.2847,-1.0969,1.3904;1.8028,-2.7277,-.1351;2.0082,-.4922,-.8767;2.9444,-.6025,-1.0644;-.2837,2.3268,-.6355;-2.7786,-.4323,-.0065;-1.2389,2.3083,-.9307;-1.4288,1.3608,-1.8446;-2.6606,1.0393,1.104;-2.0586,.7431,1.8419;-1.7631,2.0416,-.1498;-3.4533,1.3892,1.5155;-2.5598,-1.0965,-.6884;-1.7579,-1.5201,-.3607;1.2616,2.1664,-.1457;1.3337,2.086,.8153;1.5949,1.3161,-.4783;-1.0517,.1284,2.9575;-.8399,-.7616,2.6616;-.1919,.592,2.9346;.582,-.612,-3.1506;.5049,-1.5323,-3.4112;1.1449,-.6019,-2.3417;-1.6354,.4952,-2.4975;-.7669,.0843,-2.8236;-2.0697,-.1876,-1.8887;1.4849,1.1407,2.5902;1.8676,.3216,2.2178;2.0678,1.4205,3.2987; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.7258023050 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.924e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2787 9.4157 9.4172 9.3615 8.7616 0.5537 0.5233 0.5458 8.9080 0.5015 8.8888 0.5276 0.5402 0.5630 8.8701 0.5520 8.8866 0.5569 0.5409 8.8688 0.5605 0.5375 8.8742 0.5640 0.5174 8.8969 0.5089 0.5209 8.8756 0.5215 0.5609 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7213 -0.4157 -0.4172 -0.3615 -0.7616 0.4463 0.4767 0.4542 -0.9080 0.4985 -0.8888 0.4724 0.4598 0.4370 -0.8701 0.4480 -0.8866 0.4431 0.4591 -0.8688 0.4395 0.4625 -0.8742 0.4360 0.4826 -0.8969 0.4911 0.4791 -0.8756 0.4785 0.4391 3.6249 0.9874 0.9928 1.0544 1.8831 0.7785 0.8013 0.8136 1.6638 0.7648 1.6811 0.8024 0.8089 0.7913 1.6937 0.8021 1.6698 0.8153 0.8054 1.6859 0.7968 0.8064 1.6805 0.7919 0.7889 1.6814 0.7881 0.8003 1.6890 0.7871 0.7904 3.6249 0.9874 0.9928 1.0544 1.8831 0.7785 0.8013 0.8136 1.6638 0.7648 1.6811 0.8024 0.8089 0.7913 1.6937 0.8021 1.6698 0.8153 0.8054 1.6859 0.7968 0.8064 1.6805 0.7919 0.7889 1.6814 0.7881 0.8003 1.6890 0.7871 0.7904 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8754 0.8261 1.0223 0.8131 0.1262 0.7708 0.1051 0.1492 0.6108 0.1885 0.1225 0.6896 0.3102 0.6831 0.4538 0.6103 0.1213 0.7885 0.1888 0.7490 0.2132 0.7308 0.6960 0.7776 0.6804 0.1263 0.7904 0.6327 0.2107 0.5742 0.5847 0.6518 0.7878 0 1 0 2 0 3 0 4 2 29 4 5 4 18 4 24 6 8 6 16 7 10 7 14 8 9 8 12 9 25 10 11 10 12 10 13 11 19 14 15 14 27 16 17 16 18 19 20 19 21 21 28 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013498446 -1010.464610151817 -12.66578 12.64650 -0.01928 14.54692 -14.10981 0.43711 -1.90733 2.84779 0.94046 1.03726 2.63650 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.5801,-1.4103,.1899;.2108,-1.1762,.4121;2.2847,-1.0969,1.3904;1.8028,-2.7277,-.1351;2.0082,-.4922,-.8767;2.9444,-.6025,-1.0644;-.2837,2.3268,-.6355;-2.7786,-.4323,-.0065;-1.2389,2.3083,-.9307;-1.4288,1.3608,-1.8446;-2.6606,1.0393,1.104;-2.0586,.7431,1.8419;-1.7631,2.0416,-.1498;-3.4533,1.3892,1.5155;-2.5598,-1.0965,-.6884;-1.7579,-1.5201,-.3607;1.2616,2.1664,-.1457;1.3337,2.086,.8153;1.5949,1.3161,-.4783;-1.0517,.1284,2.9575;-.8399,-.7616,2.6616;-.1919,.592,2.9346;.582,-.612,-3.1506;.5049,-1.5323,-3.4112;1.1449,-.6019,-2.3417;-1.6354,.4952,-2.4975;-.7669,.0843,-2.8236;-2.0697,-.1876,-1.8887;1.4849,1.1407,2.5902;1.8676,.3216,2.2178;2.0678,1.4205,3.2987; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.7258023050 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.924e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.055 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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