Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4027,1.1415,.5936;-2.6569,.2733,.2255;-3.2022,1.5533,.9323;2.5894,.9467,.8416;-.0349,2.3596,-1.3692;-.4525,-3.058,1.4985;-2.4897,-1.3785,-.5953;-3.262,-1.8717,-.8851;1.6869,.8611,.4137;.9377,.7461,1.1457;-1.9607,-1.1679,-1.3994;1.6404,-.0061,-.1869;-.8534,1.9499,-1.6573;-1.4389,1.9305,-.8828;4.0173,.9936,1.563;4.2227,1.6502,2.2346;-.4115,-2.2117,1.046;-1.2404,-2.1144,.5398;-.1367,.4335,2.0303;-.2463,-.5334,1.9987;-.9791,.8005,1.6981;-.746,-.528,-2.4741;-.7609,.4485,-2.2765;-.8213,-.6264,-3.4274;1.4164,-1.2132,-.9022;.9654,-1.8163,-.2856;.775,-1.0591,-1.6256;4.8279,.8381,1.0708; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.1966016511 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 2.478e-02 Time for diagonalization 0.036 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.079 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4027,1.1415,.5936;-2.6569,.2733,.2255;-3.2022,1.5533,.9323;2.5894,.9467,.8416;-.0349,2.3596,-1.3692;-.4525,-3.058,1.4985;-2.4897,-1.3785,-.5953;-3.262,-1.8717,-.8851;1.6869,.8611,.4137;.9377,.7461,1.1457;-1.9607,-1.1679,-1.3994;1.6404,-.0061,-.1869;-.8534,1.9499,-1.6573;-1.4389,1.9305,-.8828;4.0173,.9936,1.563;4.2227,1.6502,2.2346;-.4115,-2.2117,1.046;-1.2404,-2.1144,.5398;-.1367,.4335,2.0303;-.2463,-.5334,1.9987;-.9791,.8005,1.6981;-.746,-.528,-2.4741;-.7609,.4485,-2.2765;-.8213,-.6264,-3.4274;1.4164,-1.2132,-.9022;.9654,-1.8163,-.2856;.775,-1.0591,-1.6256;4.8279,.8381,1.0708; -686.93762552 620.19660165 -1307.13422717 -2169.63218407 862.49795690 -1369.62805923 682.69043371 2.00622126 45.000037404303 45.000037404303 90.000074808606 -45.134104138250 -4.025404312122 -49.159508450372 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8733 -19.7978 -19.6508 -17.5098 -17.0967 -16.6479 -16.4343 -16.3746 -15.8508 -15.7625 -15.5693 -15.0343 -14.3902 -14.3455 -14.1440 -14.0655 -14.0331 -13.8869 -13.8288 -13.6232 -1.2341 -0.3172 0.1697 0.3530 0.5457 1.2986 1.9995 2.0744 2.4252 3.2646 3.8440 4.1152 4.4596 4.5200 4.9050 4.9963 5.9595 6.5224 6.7061 16.8925 17.2012 18.1446 19.0620 19.2579 19.5706 19.8940 20.0729 20.4812 20.7092 20.7500 21.4878 21.5459 21.9810 22.2309 22.3474 22.6951 23.0555 23.2840 23.5247 24.4575 24.7635 24.8802 25.1910 25.5263 26.0870 26.2225 26.5768 27.2400 27.3286 27.6140 27.7413 28.5122 28.7091 28.8987 29.0156 29.8370 30.0171 30.8034 31.4501 32.0349 32.7560 33.2953 33.6283 34.6758 35.4054 41.4790 43.1803 43.3823 44.0594 44.2199 44.2618 44.3423 44.4177 44.4348 44.4469 44.5047 44.5738 44.5955 44.6632 44.7109 44.7749 44.8054 44.9076 45.0355 45.1659 45.1905 45.3528 45.9965 46.3054 46.6928 46.8809 47.6352 48.4034 49.0387 49.5630 49.6924 50.1414 50.3034 50.5762 50.9088 61.5132 63.0337 63.5299 64.0311 64.6445 64.8707 65.6593 66.3894 68.2822 68.5107 69.1219 69.7093 69.8268 70.0582 70.1371 70.5447 72.2459 74.1000 76.4245 681.6629 684.6561 686.6010 687.7322 688.6303 689.5130 690.8393 691.7018 694.7191 1.0000000 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.871025 0.462654 0.456256 0.504123 0.444971 0.452525 -0.879764 0.454622 -0.907251 0.496110 0.470571 0.495108 -0.854849 0.457255 -0.829727 0.462641 -0.875007 0.460153 -0.879928 0.460247 0.467083 -0.891304 0.477528 0.455886 -0.878724 0.459425 0.468146 0.462276 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8710 0.5373 0.5437 0.4959 0.5550 0.5475 8.8798 0.5454 8.9073 0.5039 0.5294 0.5049 8.8548 0.5427 8.8297 0.5374 8.8750 0.5398 8.8799 0.5398 0.5329 8.8913 0.5225 0.5441 8.8787 0.5406 0.5319 0.5377 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8710 0.4627 0.4563 0.5041 0.4450 0.4525 -0.8798 0.4546 -0.9073 0.4961 0.4706 0.4951 -0.8548 0.4573 -0.8297 0.4626 -0.8750 0.4602 -0.8799 0.4602 0.4671 -0.8913 0.4775 0.4559 -0.8787 0.4594 0.4681 0.4623 1.7034 0.8026 0.7764 0.7747 0.7888 0.7798 1.6943 0.7779 1.6704 0.7767 0.7984 0.7775 1.6944 0.8047 1.7271 0.7694 1.6911 0.8049 1.6982 0.8044 0.8016 1.6950 0.7949 0.7769 1.7004 0.8046 0.8011 0.7696 1.7034 0.8026 0.7764 0.7747 0.7888 0.7798 1.6943 0.7779 1.6704 0.7767 0.7984 0.7775 1.6944 0.8047 1.7271 0.7694 1.6911 0.8049 1.6982 0.8044 0.8016 1.6950 0.7949 0.7769 1.7004 0.8046 0.8011 0.7696 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 0.6782 0.7738 0.1000 0.1203 0.1203 0.5909 0.1796 0.7790 0.7774 0.7760 0.6467 0.1192 0.5052 0.5019 0.2687 0.1485 0.2723 0.7036 0.1814 0.7680 0.7683 0.6816 0.1025 0.1004 0.7001 0.6798 0.6097 0.7739 0.1247 0.7029 0.6750 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010757755 -686.868756120600 -1.04824 0.93077 -0.11748 -0.66845 0.36348 -0.30496 -0.15760 0.31445 0.15685 0.36250 0.92140 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,1.1409,.5956;-2.656,.2734,.2267;-3.2004,1.5538,.9339;2.5907,.9483,.8396;-.0362,2.3635,-1.3736;-.4543,-3.0592,1.4988;-2.4899,-1.3772,-.5957;-3.2637,-1.8681,-.8848;1.6875,.8603,.4136;.9398,.7434,1.1477;-1.9619,-1.1649,-1.3998;1.6417,-.0077,-.1869;-.8543,1.9485,-1.6576;-1.4369,1.9275,-.8812;4.0156,.9963,1.5631;4.219,1.6536,2.2334;-.4134,-2.2136,1.0454;-1.2424,-2.1152,.5404;-.1354,.4315,2.0308;-.2461,-.5351,1.9968;-.977,.7996,1.6974;-.7455,-.528,-2.4752;-.7607,.4487,-2.2762;-.8197,-.6264,-3.4285;1.4168,-1.2151,-.9018;.9652,-1.817,-.2847;.7754,-1.0607,-1.6248;4.8269,.8406,1.0729; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.1838298463 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 2.483e-02 Time for diagonalization 0.006 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 0.166 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,1.1409,.5956;-2.656,.2734,.2267;-3.2004,1.5538,.9339;2.5907,.9483,.8396;-.0362,2.3635,-1.3736;-.4543,-3.0592,1.4988;-2.4899,-1.3772,-.5957;-3.2637,-1.8681,-.8848;1.6875,.8603,.4136;.9398,.7434,1.1477;-1.9619,-1.1649,-1.3998;1.6417,-.0077,-.1869;-.8543,1.9485,-1.6576;-1.4369,1.9275,-.8812;4.0156,.9963,1.5631;4.219,1.6536,2.2334;-.4134,-2.2136,1.0454;-1.2424,-2.1152,.5404;-.1354,.4315,2.0308;-.2461,-.5351,1.9968;-.977,.7996,1.6974;-.7455,-.528,-2.4752;-.7607,.4487,-2.2762;-.8197,-.6264,-3.4285;1.4168,-1.2151,-.9018;.9652,-1.817,-.2847;.7754,-1.0607,-1.6248;4.8269,.8406,1.0729; -686.93762333 620.18382985 -1307.12145318 -2169.60673996 862.48528678 -1369.62912717 682.69150384 2.00621968 45.000035249235 45.000035249235 90.000070498469 -45.134342116381 -4.025443766622 -49.159785883002 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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64.6538 64.8749 65.6629 66.3997 68.2866 68.5352 69.1227 69.7114 69.8319 70.0706 70.1483 70.5612 72.2639 74.0999 76.3912 681.6634 684.6646 686.6067 687.7411 688.6382 689.5192 690.8453 691.7105 694.7199 1.0000000 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.871068 0.462666 0.456358 0.504065 0.445132 0.452605 -0.879870 0.454673 -0.907497 0.496075 0.470596 0.495036 -0.854932 0.457268 -0.829667 0.462661 -0.875022 0.460306 -0.879888 0.460156 0.467126 -0.891471 0.477562 0.455866 -0.878593 0.459438 0.468114 0.462307 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8711 0.5373 0.5436 0.4959 0.5549 0.5474 8.8799 0.5453 8.9075 0.5039 0.5294 0.5050 8.8549 0.5427 8.8297 0.5373 8.8750 0.5397 8.8799 0.5398 0.5329 8.8915 0.5224 0.5441 8.8786 0.5406 0.5319 0.5377 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8711 0.4627 0.4564 0.5041 0.4451 0.4526 -0.8799 0.4547 -0.9075 0.4961 0.4706 0.4950 -0.8549 0.4573 -0.8297 0.4627 -0.8750 0.4603 -0.8799 0.4602 0.4671 -0.8915 0.4776 0.4559 -0.8786 0.4594 0.4681 0.4623 1.7034 0.8026 0.7763 0.7747 0.7886 0.7798 1.6941 0.7779 1.6701 0.7765 0.7985 0.7774 1.6943 0.8047 1.7272 0.7694 1.6911 0.8048 1.6983 0.8045 0.8015 1.6947 0.7948 0.7769 1.7006 0.8046 0.8011 0.7696 1.7034 0.8026 0.7763 0.7747 0.7886 0.7798 1.6941 0.7779 1.6701 0.7765 0.7985 0.7774 1.6943 0.8047 1.7272 0.7694 1.6911 0.8048 1.6983 0.8045 0.8015 1.6947 0.7948 0.7769 1.7006 0.8046 0.8011 0.7696 -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 0.6780 0.7737 0.1002 0.1204 0.1205 0.5908 0.1798 0.7790 0.7773 0.7759 0.6466 0.1190 0.5050 0.5019 0.2688 0.1486 0.2723 0.7034 0.1815 0.7680 0.7683 0.6816 0.1027 0.1003 0.7000 0.6797 0.6094 0.7738 0.1246 0.7029 0.6751 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010756644 -686.868765735486 -1.04636 0.93050 -0.11586 -0.65707 0.36282 -0.29424 -0.15806 0.31541 0.15736 0.35322 0.89781 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3947,1.1401,.6014;-2.6521,.2741,.2322;-3.191,1.5574,.9401;2.5923,.9502,.8381;-.0414,2.3734,-1.3862;-.4609,-3.0624,1.499;-2.4929,-1.3697,-.5978;-3.2699,-1.8562,-.8849;1.6895,.8574,.4114;.9396,.7413,1.1456;-1.9609,-1.1642,-1.4005;1.6456,-.0136,-.187;-.8579,1.9452,-1.6593;-1.4333,1.9218,-.878;4.0108,1.0049,1.564;4.2078,1.6663,2.2306;-.4208,-2.2171,1.0453;-1.2471,-2.1191,.5369;-.1295,.4244,2.0312;-.2419,-.5421,1.9933;-.9717,.7934,1.6996;-.7441,-.5268,-2.477;-.7581,.4505,-2.2762;-.8155,-.6269,-3.4302;1.4174,-1.2221,-.8997;.9626,-1.8215,-.2826;.7772,-1.066,-1.623;4.8245,.8492,1.0789; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.2208958606 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 2.491e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3947,1.1401,.6014;-2.6521,.2741,.2322;-3.191,1.5574,.9401;2.5923,.9502,.8381;-.0414,2.3734,-1.3862;-.4609,-3.0624,1.499;-2.4929,-1.3697,-.5978;-3.2699,-1.8562,-.8849;1.6895,.8574,.4114;.9396,.7413,1.1456;-1.9609,-1.1642,-1.4005;1.6456,-.0136,-.187;-.8579,1.9452,-1.6593;-1.4333,1.9218,-.878;4.0108,1.0049,1.564;4.2078,1.6663,2.2306;-.4208,-2.2171,1.0453;-1.2471,-2.1191,.5369;-.1295,.4244,2.0312;-.2419,-.5421,1.9933;-.9717,.7934,1.6996;-.7441,-.5268,-2.477;-.7581,.4505,-2.2762;-.8155,-.6269,-3.4302;1.4174,-1.2221,-.8997;.9626,-1.8215,-.2826;.7772,-1.066,-1.623;4.8245,.8492,1.0789; -686.93762547 620.22089586 -1307.15852133 -2169.69318634 862.53466501 -1369.63118824 682.69356278 2.00621664 45.000032402092 45.000032402092 90.000064804183 -45.134774377194 -4.025571911296 -49.160346288490 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8731 -19.7948 -19.6531 -17.5090 -17.0911 -16.6418 -16.4313 -16.3670 -15.8444 -15.7575 -15.5422 -15.0153 -14.4016 -14.3488 -14.1408 -14.0462 -14.0367 -13.8831 -13.8270 -13.6270 -1.2278 -0.3054 0.1682 0.3624 0.5522 1.2966 1.9925 2.0838 2.4344 3.2812 3.8372 4.1347 4.4733 4.5280 4.9214 5.0001 5.9915 6.5475 6.6939 16.8950 17.2231 18.1407 19.0488 19.2604 19.5689 19.8974 20.0811 20.4943 20.6931 20.7650 21.4613 21.5372 21.9713 22.2268 22.3539 22.7019 23.0572 23.2771 23.5121 24.4457 24.7677 24.8898 25.1910 25.5323 26.0863 26.2184 26.5820 27.2464 27.3295 27.6174 27.7475 28.5127 28.7170 28.9208 29.0287 29.8035 30.0105 30.8165 31.4540 32.0417 32.7669 33.3218 33.6466 34.6688 35.4139 41.4940 43.2082 43.4228 44.0556 44.2259 44.2749 44.3494 44.4126 44.4266 44.4442 44.5107 44.5681 44.5968 44.6576 44.7186 44.7796 44.7942 44.9264 45.0378 45.1708 45.1843 45.3445 46.0234 46.3049 46.7139 46.8960 47.6311 48.3948 49.0511 49.5826 49.6951 50.1475 50.3272 50.5978 50.9096 61.5566 63.0583 63.5427 64.0422 64.6733 64.8680 65.6636 66.4218 68.2763 68.5664 69.1280 69.7201 69.8225 70.0795 70.1639 70.6032 72.3546 74.1361 76.3526 681.6690 684.6728 686.6050 687.7688 688.6512 689.5248 690.8592 691.7312 694.7348 1.0000000 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.871374 0.463169 0.456458 0.504004 0.445392 0.452891 -0.880150 0.454785 -0.907940 0.495810 0.470743 0.495014 -0.855152 0.457455 -0.829817 0.462816 -0.875027 0.460400 -0.879965 0.460305 0.467173 -0.891850 0.477810 0.455603 -0.878280 0.459271 0.467903 0.462550 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8714 0.5368 0.5435 0.4960 0.5546 0.5471 8.8802 0.5452 8.9079 0.5042 0.5293 0.5050 8.8552 0.5425 8.8298 0.5372 8.8750 0.5396 8.8800 0.5397 0.5328 8.8918 0.5222 0.5444 8.8783 0.5407 0.5321 0.5375 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8714 0.4632 0.4565 0.5040 0.4454 0.4529 -0.8802 0.4548 -0.9079 0.4958 0.4707 0.4950 -0.8552 0.4575 -0.8298 0.4628 -0.8750 0.4604 -0.8800 0.4603 0.4672 -0.8918 0.4778 0.4556 -0.8783 0.4593 0.4679 0.4625 1.7033 0.8022 0.7762 0.7746 0.7883 0.7796 1.6938 0.7778 1.6696 0.7765 0.7985 0.7772 1.6940 0.8047 1.7272 0.7692 1.6912 0.8047 1.6984 0.8045 0.8015 1.6940 0.7944 0.7771 1.7007 0.8047 0.8014 0.7694 1.7033 0.8022 0.7762 0.7746 0.7883 0.7796 1.6938 0.7778 1.6696 0.7765 0.7985 0.7772 1.6940 0.8047 1.7272 0.7692 1.6912 0.8047 1.6984 0.8045 0.8015 1.6940 0.7944 0.7771 1.7007 0.8047 0.8014 0.7694 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 0.6772 0.7736 0.1007 0.1208 0.1208 0.5903 0.1801 0.7790 0.7770 0.7758 0.6464 0.1188 0.5043 0.5023 0.2694 0.1488 0.2716 0.7027 0.1819 0.7678 0.7681 0.6817 0.1032 0.1001 0.6995 0.6793 0.6085 0.7740 0.1245 0.7032 0.6755 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010754751 -686.868770833613 -1.04107 0.92890 -0.11216 -0.63792 0.36206 -0.27586 -0.16175 0.31948 0.15774 0.33699 0.85655 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.391,1.14,.6033;-2.6498,.2749,.2322;-3.1866,1.5582,.9426;2.5929,.9492,.8363;-.0437,2.375,-1.3902;-.4637,-3.0638,1.4991;-2.4934,-1.3685,-.5987;-3.2724,-1.8518,-.8858;1.6894,.8556,.411;.9414,.7369,1.1469;-1.9637,-1.1593,-1.4021;1.6451,-.0144,-.1883;-.8594,1.9446,-1.6603;-1.4331,1.921,-.8775;4.0096,1.0093,1.5644;4.2037,1.6729,2.2301;-.4223,-2.2191,1.0442;-1.25,-2.1186,.5386;-.1277,.421,2.0314;-.2414,-.5454,1.9924;-.9695,.7914,1.7004;-.7424,-.5269,-2.4764;-.7584,.4506,-2.2765;-.8141,-.6282,-3.4295;1.4179,-1.2243,-.8989;.9625,-1.8237,-.2822;.7784,-1.0682,-1.6229;4.8249,.8534,1.0816; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.2583091795 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 2.488e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.391,1.14,.6033;-2.6498,.2749,.2322;-3.1866,1.5582,.9426;2.5929,.9492,.8363;-.0437,2.375,-1.3902;-.4637,-3.0638,1.4991;-2.4934,-1.3685,-.5987;-3.2724,-1.8518,-.8858;1.6894,.8556,.411;.9414,.7369,1.1469;-1.9637,-1.1593,-1.4021;1.6451,-.0144,-.1883;-.8594,1.9446,-1.6603;-1.4331,1.921,-.8775;4.0096,1.0093,1.5644;4.2037,1.6729,2.2301;-.4223,-2.2191,1.0442;-1.25,-2.1186,.5386;-.1277,.421,2.0314;-.2414,-.5454,1.9924;-.9695,.7914,1.7004;-.7424,-.5269,-2.4764;-.7584,.4506,-2.2765;-.8141,-.6282,-3.4295;1.4179,-1.2243,-.8989;.9625,-1.8237,-.2822;.7784,-1.0682,-1.6229;4.8249,.8534,1.0816; -686.93765494 620.25830918 -1307.19596412 -2169.77303342 862.57706930 -1369.63090422 682.69324928 2.00621715 45.000032073118 45.000032073118 90.000064146236 -45.134762941830 -4.025617124394 -49.160380066224 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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0.7758 0.6464 0.1185 0.5041 0.5024 0.2695 0.1490 0.2716 0.7026 0.1819 0.7678 0.7681 0.6818 0.1035 0.6993 0.6792 0.6084 0.7740 0.1242 0.7033 0.6756 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010754670 -686.868778774687 -1.04882 0.92956 -0.11926 -0.62590 0.36062 -0.26528 -0.16286 0.32022 0.15736 0.33069 0.84056 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3854,1.141,.6054;-2.6458,.2767,.2324;-3.1802,1.5594,.9464;2.5928,.948,.8346;-.0472,2.3766,-1.396;-.4692,-3.0661,1.4984;-2.4954,-1.3652,-.5994;-3.276,-1.8451,-.8882;1.6891,.8516,.4101;.9437,.73,1.1481;-1.9648,-1.1564,-1.4027;1.6464,-.019,-.187;-.8624,1.945,-1.6623;-1.4328,1.9206,-.8769;4.0085,1.0169,1.5652;4.1986,1.6844,2.2295;-.4251,-2.2214,1.0438;-1.2529,-2.1184,.5383;-.1249,.4161,2.0318;-.2399,-.5502,1.9917;-.9661,.7884,1.7013;-.7414,-.5274,-2.4755;-.7571,.4502,-2.2767;-.8134,-.629,-3.4285;1.4178,-1.228,-.899;.9617,-1.8275,-.2829;.7783,-1.0699,-1.6227;4.8262,.8606,1.0859; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.2662577212 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 2.481e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.421 sec 1 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 5 143.9946 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0.6462 0.1183 0.5038 0.5029 0.2698 0.1491 0.2713 0.7023 0.1820 0.7679 0.7681 0.6820 0.1038 0.6990 0.6789 0.6083 0.7740 0.1242 0.7036 0.6756 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010754210 -686.868784170172 -1.04941 0.92807 -0.12134 -0.61802 0.35970 -0.25831 -0.16342 0.32026 0.15685 0.32565 0.82774 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3718,1.1429,.6105;-2.637,.2805,.2349;-3.1642,1.5631,.955;2.5928,.9434,.8332;-.0544,2.3829,-1.4103;-.483,-3.072,1.4967;-2.4992,-1.3564,-.6014;-3.2841,-1.8278,-.8933;1.6898,.843,.4083;.945,.7194,1.147;-1.9662,-1.1499,-1.4041;1.6482,-.0267,-.1877;-.869,1.9457,-1.6667;-1.431,1.9199,-.8747;4.0064,1.0346,1.5685;4.1866,1.7118,2.2269;-.4327,-2.2275,1.0422;-1.2606,-2.1191,.5375;-.1175,.403,2.0335;-.2359,-.5629,1.9901;-.9577,.78,1.7052;-.738,-.5287,-2.4738;-.7588,.4491,-2.2776;-.8113,-.6317,-3.4266;1.418,-1.2382,-.8989;.9611,-1.838,-.2839;.7786,-1.0773,-1.6221;4.829,.8787,1.0968; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.2341159137 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 2.476e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3718,1.1429,.6105;-2.637,.2805,.2349;-3.1642,1.5631,.955;2.5928,.9434,.8332;-.0544,2.3829,-1.4103;-.483,-3.072,1.4967;-2.4992,-1.3564,-.6014;-3.2841,-1.8278,-.8933;1.6898,.843,.4083;.945,.7194,1.147;-1.9662,-1.1499,-1.4041;1.6482,-.0267,-.1877;-.869,1.9457,-1.6667;-1.431,1.9199,-.8747;4.0064,1.0346,1.5685;4.1866,1.7118,2.2269;-.4327,-2.2275,1.0422;-1.2606,-2.1191,.5375;-.1175,.403,2.0335;-.2359,-.5629,1.9901;-.9577,.78,1.7052;-.738,-.5287,-2.4738;-.7588,.4491,-2.2776;-.8113,-.6317,-3.4266;1.418,-1.2382,-.8989;.9611,-1.838,-.2839;.7786,-1.0773,-1.6221;4.829,.8787,1.0968; -686.93775618 620.23411591 -1307.17187209 -2169.73037316 862.55850107 -1369.62957373 682.69181756 2.00621941 45.000035200210 45.000035200210 90.000070400420 -45.134528180497 -4.025713268829 -49.160241449326 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.7895 -19.6578 -17.5061 -17.0880 -16.6517 -16.4303 -16.3707 -15.8376 -15.7512 -15.5422 -15.0144 -14.3867 -14.3456 -14.1494 -14.0541 -14.0320 -13.8730 -13.8147 -13.6268 -1.2261 -0.3091 0.1686 0.3597 0.5572 1.3033 1.9949 2.0773 2.4495 3.2842 3.8358 4.1402 4.4734 4.5277 4.9399 4.9990 5.9933 6.5692 6.7300 16.9033 17.2261 18.1499 19.0497 19.2675 19.5709 19.8981 20.0628 20.4893 20.6888 20.7739 21.4684 21.5411 21.9645 22.2309 22.3363 22.7101 23.0422 23.2819 23.5093 24.4050 24.7681 24.9073 25.2035 25.5414 26.0989 26.2471 26.5888 27.2363 27.3152 27.6229 27.7516 28.5138 28.7299 28.9096 29.0356 29.7572 30.0255 30.8653 31.4360 32.0581 32.7666 33.3367 33.6514 34.6740 35.4134 41.5090 43.2198 43.4275 44.0597 44.2207 44.2665 44.3396 44.4095 44.4410 44.4557 44.5196 44.5650 44.6030 44.6677 44.7252 44.7730 44.7953 44.9312 45.0379 45.1796 45.1942 45.3424 46.0292 46.3253 46.7194 46.9026 47.6381 48.4061 49.0578 49.5848 49.6980 50.1574 50.3037 50.5825 50.9076 61.5203 63.0882 63.5934 64.0724 64.7041 64.8480 65.6661 66.4106 68.2654 68.5101 69.1149 69.7314 69.8333 70.0892 70.1966 70.6258 72.3518 74.1592 76.4638 681.6703 684.6730 686.6102 687.8111 688.6603 689.5175 690.9069 691.7451 694.7723 1.0000000 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.871414 0.463205 0.456582 0.503872 0.445490 0.452945 -0.880107 0.454809 -0.907842 0.495670 0.470539 0.494965 -0.855575 0.457461 -0.829747 0.462628 -0.874654 0.460492 -0.880444 0.460473 0.467461 -0.891621 0.477803 0.455543 -0.878244 0.459123 0.468073 0.462513 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8714 0.5368 0.5434 0.4961 0.5545 0.5471 8.8801 0.5452 8.9078 0.5043 0.5295 0.5050 8.8556 0.5425 8.8297 0.5374 8.8747 0.5395 8.8804 0.5395 0.5325 8.8916 0.5222 0.5445 8.8782 0.5409 0.5319 0.5375 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8714 0.4632 0.4566 0.5039 0.4455 0.4529 -0.8801 0.4548 -0.9078 0.4957 0.4705 0.4950 -0.8556 0.4575 -0.8297 0.4626 -0.8747 0.4605 -0.8804 0.4605 0.4675 -0.8916 0.4778 0.4555 -0.8782 0.4591 0.4681 0.4625 1.7040 0.8023 0.7761 0.7747 0.7878 0.7795 1.6939 0.7778 1.6691 0.7764 0.7987 0.7777 1.6936 0.8048 1.7269 0.7694 1.6918 0.8044 1.6979 0.8047 0.8012 1.6944 0.7944 0.7771 1.7007 0.8046 0.8009 0.7695 1.7040 0.8023 0.7761 0.7747 0.7878 0.7795 1.6939 0.7778 1.6691 0.7764 0.7987 0.7777 1.6936 0.8048 1.7269 0.7694 1.6918 0.8044 1.6979 0.8047 0.8012 1.6944 0.7944 0.7771 1.7007 0.8046 0.8009 0.7695 -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 0.6757 0.7734 0.1019 0.1214 0.1224 0.5907 0.1798 0.7794 0.7769 0.7758 0.6459 0.1178 0.5030 0.5039 0.2707 0.1496 0.2706 0.7018 0.1821 0.7679 0.7680 0.6824 0.1045 0.6982 0.6785 0.6084 0.7741 0.1239 0.7045 0.6757 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010750951 -686.868781756257 -1.06269 0.92737 -0.13531 -0.59192 0.35639 -0.23553 -0.16861 0.32145 0.15283 0.31168 0.79222 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3671,1.144,.612;-2.6342,.2823,.2362;-3.1586,1.5651,.9578;2.5934,.9428,.832;-.0571,2.3867,-1.4158;-.4892,-3.0748,1.4959;-2.501,-1.3522,-.6018;-3.2871,-1.8211,-.8944;1.6903,.8392,.4084;.9467,.714,1.1485;-1.9661,-1.1486,-1.404;1.6497,-.0303,-.1876;-.8713,1.9457,-1.6683;-1.4305,1.92,-.8745;4.0059,1.0429,1.5694;4.1826,1.7225,2.2255;-.4368,-2.23,1.0421;-1.2635,-2.1206,.536;-.1153,.3978,2.0348;-.235,-.568,1.9901;-.9547,.7765,1.7067;-.7383,-.5294,-2.4736;-.7557,.4485,-2.2777;-.8111,-.6321,-3.4265;1.4179,-1.2426,-.8997;.9609,-1.8428,-.2852;.7779,-1.0805,-1.6223;4.8303,.8869,1.1011; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.1549896257 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 2.479e-02 Time for diagonalization 0.006 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 0.020 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3671,1.144,.612;-2.6342,.2823,.2362;-3.1586,1.5651,.9578;2.5934,.9428,.832;-.0571,2.3867,-1.4158;-.4892,-3.0748,1.4959;-2.501,-1.3522,-.6018;-3.2871,-1.8211,-.8944;1.6903,.8392,.4084;.9467,.714,1.1485;-1.9661,-1.1486,-1.404;1.6497,-.0303,-.1876;-.8713,1.9457,-1.6683;-1.4305,1.92,-.8745;4.0059,1.0429,1.5694;4.1826,1.7225,2.2255;-.4368,-2.23,1.0421;-1.2635,-2.1206,.536;-.1153,.3978,2.0348;-.235,-.568,1.9901;-.9547,.7765,1.7067;-.7383,-.5294,-2.4736;-.7557,.4485,-2.2777;-.8111,-.6321,-3.4265;1.4179,-1.2426,-.8997;.9609,-1.8428,-.2852;.7779,-1.0805,-1.6223;4.8303,.8869,1.1011; -686.93775315 620.15498963 -1307.09274277 -2169.57516057 862.48241780 -1369.62998426 682.69223111 2.00621879 45.000036785766 45.000036785766 90.000073571533 -45.134607630035 -4.025711007284 -49.160318637320 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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64.8475 65.6739 66.4048 68.2606 68.5238 69.1182 69.7370 69.8315 70.0947 70.2018 70.6202 72.3547 74.1339 76.4409 681.6723 684.6736 686.6106 687.8211 688.6629 689.5083 690.9111 691.7452 694.7635 1.0000000 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.871451 0.463348 0.456530 0.503890 0.445389 0.452910 -0.880148 0.454777 -0.907774 0.495700 0.470629 0.495003 -0.855616 0.457541 -0.829780 0.462580 -0.874606 0.460399 -0.880507 0.460592 0.467486 -0.891578 0.477779 0.455572 -0.878066 0.458964 0.467964 0.462473 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8715 0.5367 0.5435 0.4961 0.5546 0.5471 8.8801 0.5452 8.9078 0.5043 0.5294 0.5050 8.8556 0.5425 8.8298 0.5374 8.8746 0.5396 8.8805 0.5394 0.5325 8.8916 0.5222 0.5444 8.8781 0.5410 0.5320 0.5375 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8715 0.4633 0.4565 0.5039 0.4454 0.4529 -0.8801 0.4548 -0.9078 0.4957 0.4706 0.4950 -0.8556 0.4575 -0.8298 0.4626 -0.8746 0.4604 -0.8805 0.4606 0.4675 -0.8916 0.4778 0.4556 -0.8781 0.4590 0.4680 0.4625 1.7041 0.8022 0.7761 0.7747 0.7878 0.7795 1.6939 0.7778 1.6692 0.7763 0.7986 0.7777 1.6935 0.8048 1.7269 0.7694 1.6918 0.8045 1.6979 0.8046 0.8012 1.6945 0.7945 0.7771 1.7008 0.8046 0.8010 0.7695 1.7041 0.8022 0.7761 0.7747 0.7878 0.7795 1.6939 0.7778 1.6692 0.7763 0.7986 0.7777 1.6935 0.8048 1.7269 0.7694 1.6918 0.8045 1.6979 0.8046 0.8012 1.6945 0.7945 0.7771 1.7008 0.8046 0.8010 0.7695 -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 0.6754 0.7735 0.1021 0.1215 0.1226 0.5909 0.1796 0.7796 0.7770 0.7758 0.6457 0.1177 0.5026 0.5045 0.2711 0.1497 0.2701 0.7015 0.1822 0.7680 0.7681 0.6826 0.1048 0.6980 0.6784 0.6084 0.7741 0.1239 0.7050 0.6758 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010746737 -686.868782667271 -1.05816 0.92625 -0.13191 -0.58398 0.35646 -0.22752 -0.17136 0.32203 0.15067 0.30310 0.77042 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3632,1.1465,.6133;-2.6311,.2857,.2372;-3.1543,1.5678,.9593;2.5934,.944,.8337;-.0572,2.3901,-1.4183;-.498,-3.0796,1.4949;-2.5026,-1.3472,-.6016;-3.2892,-1.8145,-.8947;1.692,.8333,.4097;.9467,.7096,1.1492;-1.9655,-1.1472,-1.403;1.655,-.0377,-.1838;-.8712,1.9471,-1.6703;-1.4296,1.9209,-.8764;4.0069,1.0545,1.5696;4.1809,1.7352,2.2235;-.4423,-2.2343,1.0426;-1.2669,-2.1229,.5341;-.1134,.3914,2.0371;-.2342,-.5741,1.9906;-.9522,.7716,1.7093;-.7393,-.5301,-2.4744;-.758,.4479,-2.2791;-.8123,-.6332,-3.4273;1.418,-1.2486,-.9025;.9615,-1.8494,-.2889;.7768,-1.0837,-1.6232;4.8324,.8988,1.1047; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 619.8971615476 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 2.489e-02 Time for diagonalization 0.064 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.142 sec 1 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 5 143.9946 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8679 -19.7845 -19.6508 -17.5002 -17.0871 -16.6524 -16.4276 -16.3677 -15.8396 -15.7528 -15.5402 -15.0170 -14.3871 -14.3448 -14.1459 -14.0528 -14.0294 -13.8760 -13.8135 -13.6207 -1.2222 -0.2977 0.1700 0.3605 0.5618 1.3009 1.9840 2.0922 2.4446 3.2911 3.8332 4.1426 4.4738 4.5362 4.9465 5.0046 5.9885 6.5575 6.7058 16.9170 17.2439 18.1600 19.0396 19.2787 19.5772 19.8944 20.0664 20.4899 20.6780 20.7848 21.4703 21.5544 21.9665 22.2360 22.3564 22.7248 23.0548 23.2867 23.5127 24.3793 24.7591 24.8997 25.2041 25.5462 26.0948 26.2535 26.5896 27.2374 27.3171 27.6182 27.7588 28.5187 28.7331 28.9107 29.0346 29.7346 30.0149 30.8579 31.4247 32.0663 32.7474 33.3475 33.6585 34.6789 35.4074 41.5107 43.2151 43.4253 44.0517 44.2227 44.2670 44.3406 44.4086 44.4391 44.4601 44.5259 44.5668 44.6055 44.6711 44.7307 44.7724 44.7974 44.9367 45.0353 45.1759 45.1901 45.3353 46.0347 46.3033 46.7175 46.9143 47.6360 48.4036 49.0569 49.5819 49.6970 50.1461 50.3080 50.5734 50.9149 61.5618 63.1046 63.5983 64.0692 64.7231 64.8543 65.6867 66.4023 68.2754 68.5684 69.1335 69.7466 69.8293 70.1022 70.2030 70.6044 72.3358 74.0794 76.3687 681.6734 684.6703 686.6125 687.8308 688.6630 689.4890 690.9051 691.7423 694.7302 1.0000000 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.871505 0.463409 0.456430 0.504090 0.445289 0.452799 -0.880222 0.454768 -0.907741 0.495748 0.470622 0.495264 -0.855528 0.457438 -0.830052 0.462559 -0.874622 0.460191 -0.880382 0.460764 0.467435 -0.891526 0.477829 0.455639 -0.877678 0.458593 0.467898 0.462491 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 H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8715 0.5366 0.5436 0.4959 0.5547 0.5472 8.8802 0.5452 8.9077 0.5043 0.5294 0.5047 8.8555 0.5426 8.8301 0.5374 8.8746 0.5398 8.8804 0.5392 0.5326 8.8915 0.5222 0.5444 8.8777 0.5414 0.5321 0.5375 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8715 0.4634 0.4564 0.5041 0.4453 0.4528 -0.8802 0.4548 -0.9077 0.4957 0.4706 0.4953 -0.8555 0.4574 -0.8301 0.4626 -0.8746 0.4602 -0.8804 0.4608 0.4674 -0.8915 0.4778 0.4556 -0.8777 0.4586 0.4679 0.4625 1.7040 0.8022 0.7762 0.7746 0.7879 0.7796 1.6939 0.7778 1.6692 0.7763 0.7986 0.7775 1.6934 0.8049 1.7265 0.7694 1.6913 0.8047 1.6983 0.8045 0.8012 1.6946 0.7945 0.7770 1.7010 0.8047 0.8010 0.7695 1.7040 0.8022 0.7762 0.7746 0.7879 0.7796 1.6939 0.7778 1.6692 0.7763 0.7986 0.7775 1.6934 0.8049 1.7265 0.7694 1.6913 0.8047 1.6983 0.8045 0.8012 1.6946 0.7945 0.7770 1.7010 0.8047 0.8010 0.7695 -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 0.6752 0.7736 0.1021 0.1215 0.1227 0.5911 0.1792 0.7798 0.7771 0.7758 0.6456 0.1176 0.5020 0.5052 0.2717 0.1498 0.2692 0.7016 0.1819 0.7680 0.7681 0.6829 0.1050 0.6977 0.6785 0.6086 0.7740 0.1237 0.7061 0.6760 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010736313 -686.868779647261 -1.05949 0.92846 -0.13103 -0.57706 0.35776 -0.21930 -0.17192 0.32225 0.15033 0.29641 0.75341 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3628,1.1469,.6137;-2.6313,.2861,.2379;-3.1536,1.5688,.9598;2.5945,.9417,.8328;-.0564,2.3901,-1.419;-.5005,-3.0811,1.495;-2.5032,-1.3466,-.6017;-3.2905,-1.8129,-.8946;1.692,.8317,.4111;.9479,.7061,1.1516;-1.9659,-1.1468,-1.4031;1.6532,-.0363,-.1862;-.8706,1.9476,-1.6709;-1.4283,1.9209,-.8764;4.0074,1.0572,1.5696;4.1793,1.7404,2.222;-.4434,-2.236,1.0426;-1.2682,-2.1228,.5347;-.1133,.3894,2.0378;-.2357,-.5759,1.9902;-.9512,.7712,1.7095;-.7398,-.5298,-2.4747;-.7558,.4482,-2.2793;-.8129,-.633,-3.4276;1.4186,-1.2495,-.9027;.9626,-1.8508,-.2893;.7773,-1.0852,-1.6233;4.8338,.9022,1.1056; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 619.8000641586 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 2.487e-02 Time for diagonalization 0.006 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 0.020 sec 1 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 5 143.9946 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0.7771 0.7758 0.6456 0.1176 0.5017 0.5054 0.2718 0.1498 0.2691 0.7017 0.1820 0.7681 0.7681 0.6830 0.1052 0.6975 0.6785 0.6087 0.7740 0.1235 0.7063 0.6762 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010733109 -686.868781889661 -1.05965 0.92900 -0.13065 -0.57242 0.35718 -0.21525 -0.17528 0.32345 0.14817 0.29215 0.74260 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3628,1.1469,.6137;-2.6313,.2861,.2379;-3.1536,1.5688,.9598;2.5945,.9417,.8328;-.0564,2.3901,-1.419;-.5005,-3.0811,1.495;-2.5032,-1.3466,-.6017;-3.2905,-1.8129,-.8946;1.692,.8317,.4111;.9479,.7061,1.1516;-1.9659,-1.1468,-1.4031;1.6532,-.0363,-.1862;-.8706,1.9476,-1.6709;-1.4283,1.9209,-.8764;4.0074,1.0572,1.5696;4.1793,1.7404,2.222;-.4434,-2.236,1.0426;-1.2682,-2.1228,.5347;-.1133,.3894,2.0378;-.2357,-.5759,1.9902;-.9512,.7712,1.7095;-.7398,-.5298,-2.4747;-.7558,.4482,-2.2793;-.8129,-.633,-3.4276;1.4186,-1.2495,-.9027;.9626,-1.8508,-.2893;.7773,-1.0852,-1.6233;4.8338,.9022,1.1056; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 619.8000641586 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 2.487e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 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 5 143.9946 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